4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

C23H24N2O3S — CID 135924040

IUPAC4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(Cc3ccccc3)c(C(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H24N2O3S/c1-15(2)21-19(13-16-7-5-4-6-8-16)24-23(25-22(21)27)29-14-20(26)17-9-11-18(28-3)12-10-17/h4-12,15H,13-14H2,1-3H3,(H,24,25,27)
InChIKeyABZORBYFBPUXPA-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.47
Rot. Bonds8

About 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135924040) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135924040
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(Cc3ccccc3)c(C(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H24N2O3S/c1-15(2)21-19(13-16-7-5-4-6-8-16)24-23(25-22(21)27)29-14-20(26)17-9-11-18(28-3)12-10-17/h4-12,15H,13-14H2,1-3H3,(H,24,25,27)
InChIKeyABZORBYFBPUXPA-UHFFFAOYSA-N
XLogP4.47
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-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

4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135797267
4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797268
4(3H)-Pyrimidinone, 6-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methyl]thio]-5-methyl-
CID 135931702
4-(cyclohexylmethyl)-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955871
6-Benzyl-5-methyl-2-(3-methoxybenzylthio)pyrimidin-4(3H)-one
CID 136086744
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-methoxybenzamide
CID 821601
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797293
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135797342
HIV-1 inhibitor-61
CID 135931703
4-[(2,6-dichlorophenyl)methyl]-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135949019
4-[(2-chloro-6-fluoro-phenyl)methyl]-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135949032
4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955977

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 135924040) is 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is COc1ccc(C(=O)CSc2nc(Cc3ccccc3)c(C(C)C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is ABZORBYFBPUXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-15(2)21-19(13-16-7-5-4-6-8-16)24-23(25-22(21)27)29-14-20(26)17-9-11-18(28-3)12-10-17/h4-12,15H,13-14H2,1-3H3,(H,24,25,27).
What are the key properties of 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 408.52 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135924040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).