CAS 175739-42-1|6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL|6-benzyl-1-[(benzyloxy)methyl]-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione|6-benzyl-1-[(benzyloxy)methyl]-5-isopropyl-3H-pyri...

General Information

Structure

Molecular Formula

C₂₂H₂₄N₂O₃

Molecular Mass

364.43756

Exact Mass

364.17869264

Charge

InChI

InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)

InChIKey

KSAAUHMSLCPIEX-UHFFFAOYSA-N

Canonic Smiles

CC(c1c(=O)[nH]c(=O)n(c1Cc1ccccc1)COCc1ccccc1)C

Isomeric Smiles

c1(ccccc1)Cc1n(c(=O)[nH]c(=O)c1C(C)C)COCc1ccccc1

Calculated Properties

JChem

LogD (pH = 7.4)

4.14

LogD (pH = 5.5)

4.14

Log P

4.14

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

10.23

Polar Surface Area

58.64

Polarizability

39.61

Molar Refractivity

105.28

LOG S

-5.08

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

6-benzyl-1-[(benzyloxy)methyl]-5-isopropyl-3H-pyrimidine-2,4-dione

Synonyms

6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL6-benzyl-1-(benzyloxymethyl)-5-isopropyluracilTNK-6515-(1-methylethyl)-1-[(phenylmethoxy)methyl]-6-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione6-benzyl-1-[(benzyloxy)methyl]-5-(1-methylethyl)uracilTNK6516-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL

IUPAC name

6-benzyl-1-[(benzyloxy)methyl]-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

Names and Identifiers

Registration numbers

PubChem CID

446515

PubChem SID

16096966399445105125258704

Protein Data Bank

1jla1s1v1rt2

PDBeChem Database

TNK