4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one

C21H19N5OS — CID 135496492

IUPAC4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
SMILESCc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4ccccc4n3)n2)cc1
InChIInChI=1S/C21H19N5OS/c1-13-7-9-16(10-8-13)28-12-15-11-19(27)25-21(23-15)26-20-22-14(2)17-5-3-4-6-18(17)24-20/h3-11H,12H2,1-2H3,(H2,22,23,24,25,26,27)
InChIKeyAPCJDGOUFDLJBC-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.37
Rot. Bonds5

About 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one

4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 135496492) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID135496492
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
SMILESCc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4ccccc4n3)n2)cc1
InChIInChI=1S/C21H19N5OS/c1-13-7-9-16(10-8-13)28-12-15-11-19(27)25-21(23-15)26-20-22-14(2)17-5-3-4-6-18(17)24-20/h3-11H,12H2,1-2H3,(H2,22,23,24,25,26,27)
InChIKeyAPCJDGOUFDLJBC-UHFFFAOYSA-N
XLogP4.37
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-{[(4-chlorophenyl)sulfanyl]methyl}-2-[(4-methylquinazolin-2-yl)amino]pyrimidin-4(1H)-one
CID 135449834
2-(2-Cyclopropyl-quinazolin-4-ylsulfanyl)-N-m-tolyl-acetamide
CID 856981
N-Butyl-2-[(2-propylquinazolin-4-YL)sulfanyl]acetamide
CID 3221482
2-[2-(1-Adamantyl)quinazolin-4-yl]sulfanylacetamide
CID 3221498
2,4-Diamino-5-[2-naphthylthio]methylquinazoline
CID 593710
N,N-dimethyl-N''-(2-{(E)-2-[4-(methylthio)phenyl]vinyl}quinazolin-4-yl)ethane-1,2-diamine
CID 121453044
2-(4,6-Dimethyl-quinazolin-2-ylamino)-6-phenyl-pyrimidin-4-ol
CID 135407552
2-[(4,8-dimethylquinazolin-2-yl)amino]-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidin-4(1H)-one
CID 135449809
N-Butyryl-N'-(4-methyl-quinazolin-2-yl)-guanidine
CID 135437293
5-(4-Isopropylphenylthio)quinazoline-2,4-diamine
CID 462582
5-(4-Hexylphenyl)sulfanylquinazoline-2,4-diamine
CID 462584
N-(3-Acetylamino-phenyl)-2-(2-cyclopropyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1435153

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one (CID 135496492) is 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one is Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4ccccc4n3)n2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is APCJDGOUFDLJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-13-7-9-16(10-8-13)28-12-15-11-19(27)25-21(23-15)26-20-22-14(2)17-5-3-4-6-18(17)24-20/h3-11H,12H2,1-2H3,(H2,22,23,24,25,26,27).
What are the key properties of 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 389.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfanylmethyl]-2-[(4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135496492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).