4-N-(2,5-dichlorophenyl)-2-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine|4-N-(2,5-dichlorophenyl)-2-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-...

General Information

Structure

Molecular Formula

C₂₁H₂₃Cl₂N₅O₂

Molecular Mass

448.34562

Exact Mass

447.12288036

Charge

InChI

InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1

InChIKey

GNLAGGCSJGJECE-MRXNPFEDSA-N

Canonic Smiles

CN(C[C@H](COc1ccc(cc1)Nc1nccc(n1)Nc1cc(Cl)ccc1Cl)O)C

Isomeric Smiles

C(Oc1ccc(cc1)Nc1nccc(n1)Nc1c(ccc(c1)Cl)Cl)[C@@H](CN(C)C)O

Calculated Properties

JChem

Acid pKa

13.611955

H Acceptors

H Donor

LogD (pH = 5.5)

1.4732373

LogD (pH = 7.4)

3.3221226

Log P

4.641558

Molar Refractivity

120.0086

Polarizability

45.790108

Polar Surface Area

82.54

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

4.38

LOG S

-4.35

Solubility (Water)

2.00e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4-N-(2,5-dichlorophenyl)-2-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine

IUPAC name

4-N-(2,5-dichlorophenyl)-2-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine

Synonyms

(2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL

Names and Identifiers

Registration numbers

PubChem CID

445952

PubChem SID

99444221160968815

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

DrugBank

DB07750

Drug information: experimental

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:5386