2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

C20H16N4O3S — CID 135413027

IUPAC2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(SCc3nc4ccccc4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C20H16N4O3S/c1-27-13-8-6-12(7-9-13)16-10-18(25)24-20(22-16)28-11-17-21-15-5-3-2-4-14(15)19(26)23-17/h2-10H,11H2,1H3,(H,21,23,26)(H,22,24,25)
InChIKeyOOQSPOQJSVITMM-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.97
Rot. Bonds5

About 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one

2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135413027) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135413027
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(SCc3nc4ccccc4c(=O)[nH]3)n2)cc1
InChIInChI=1S/C20H16N4O3S/c1-27-13-8-6-12(7-9-13)16-10-18(25)24-20(22-16)28-11-17-21-15-5-3-2-4-14(15)19(26)23-17/h2-10H,11H2,1H3,(H,21,23,26)(H,22,24,25)
InChIKeyOOQSPOQJSVITMM-UHFFFAOYSA-N
XLogP2.97
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-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

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467192
4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136685789
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 135423688
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923110
2-[(6-methoxy-4-methylquinazolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135747470
4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135908852
2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 155807744
4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135682232
4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 136685690
4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135909306
4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1H-quinolin-2-one
CID 135770818
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135413027) is 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is COc1ccc(-c2cc(=O)[nH]c(SCc3nc4ccccc4c(=O)[nH]3)n2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is OOQSPOQJSVITMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-27-13-8-6-12(7-9-13)16-10-18(25)24-20(22-16)28-11-17-21-15-5-3-2-4-14(15)19(26)23-17/h2-10H,11H2,1H3,(H,21,23,26)(H,22,24,25).
What are the key properties of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 392.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135413027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).