2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

C24H21FN4OS — CID 18470169

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccc(F)cc2)n(CCc2ccccc2)cc1Cc1cncnc1
InChIInChI=1S/C24H21FN4OS/c25-22-8-6-19(7-9-22)16-31-24-28-23(30)21(12-20-13-26-17-27-14-20)15-29(24)11-10-18-4-2-1-3-5-18/h1-9,13-15,17H,10-12,16H2
InChIKeyGUEFZVCGOXZPCS-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.30
Rot. Bonds8

About 2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470169) has the molecular formula C24H21FN4OS and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID18470169
Molecular FormulaC24H21FN4OS
Molecular Weight432.52 g/mol
Exact Mass432.14
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2ccc(F)cc2)n(CCc2ccccc2)cc1Cc1cncnc1
InChIInChI=1S/C24H21FN4OS/c25-22-8-6-19(7-9-22)16-31-24-28-23(30)21(12-20-13-26-17-27-14-20)15-29(24)11-10-18-4-2-1-3-5-18/h1-9,13-15,17H,10-12,16H2
InChIKeyGUEFZVCGOXZPCS-UHFFFAOYSA-N
XLogP4.30
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-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

4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]butanamide
CID 9917750
4-[2-(4-Fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-((E)-octadec-9-enyl)-butyramide
CID 10394633
N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-acetamide
CID 18470090
N-Decyl-4-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-butyramide
CID 18470395
N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-methyl-acetamide
CID 18470455
4-[2-(4-Fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-octyl-butyramide
CID 18470590
N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-5-(2-methoxy-pyrimidin-5-ylmethyl)-4-oxo-4H-pyrimidin-1-yl]-N-methyl-acetamide
CID 18540820
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 21936183
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide
CID 21936282
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide
CID 59900388
2-(4-Fluoro-benzylsulfanyl)-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 9840384
2-(4-Fluoro-benzylsulfanyl)-1-{2-oxo-2-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 9938577

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470169) is 2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is O=c1nc(SCc2ccc(F)cc2)n(CCc2ccccc2)cc1Cc1cncnc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is GUEFZVCGOXZPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4OS/c25-22-8-6-19(7-9-22)16-31-24-28-23(30)21(12-20-13-26-17-27-14-20)15-29(24)11-10-18-4-2-1-3-5-18/h1-9,13-15,17H,10-12,16H2.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 432.52 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-(2-phenylethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).