CAS 1059105-22-4|4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE|4-methyl-5-[(2E)-2-{[4-(morpholin-4-yl)phenyl]imino}-2,5-dihydropyrimidin-4-yl]-1,3...

General Information

Structure

Molecular Formula

C₁₈H₂₀N₆OS

Molecular Mass

368.456

Exact Mass

368.14193029

Charge

InChI

InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/b22-18+

InChIKey

RPSZSAKYXPWBRR-RELWKKBWSA-N

Canonic Smiles

Nc1nc(c(s1)C1=N/C(=N/c2ccc(cc2)N2CCOCC2)/N=CC1)C

Isomeric Smiles

C1COCCN1c1ccc(cc1)/N=C\1/N=C(CC=N1)c1sc(nc1C)N

Calculated Properties

JChem

Acid pKa

12.624168

H Acceptors

H Donor

LogD (pH = 5.5)

1.9945294

LogD (pH = 7.4)

2.0210578

Log P

2.0214097

Molar Refractivity

105.3427

Polarizability

37.876816

Polar Surface Area

88.46

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.46

LOG S

-3.83

Solubility (Water)

5.40e-02 g/l

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE5-[2,5-Dihydro-2-[[4-(4-morpholinyl)phenyl]imino]-4-pyrimidinyl]-4-methyl-2-thiazolamineCYC-116

IUPAC name

4-methyl-5-[(2E)-2-{[4-(morpholin-4-yl)phenyl]imino}-2,5-dihydropyrimidin-4-yl]-1,3-thiazol-2-amine 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]-2,5-dihydropyrimidin-2-imine

IUPAC Traditional name

4-methyl-5-[(2E)-2-{[4-(morpholin-4-yl)phenyl]imino}-5H-pyrimidin-4-yl]-1,3-thiazol-2-amine 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]-5H-pyrimidin-2-imine

Names and Identifiers

Registration numbers

CAS Number

1059105-22-4

PubChem CID

11840966

PubChem SID

16096927299444690

Registration numbers

Properties

Safety Information

MSDS Link