2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

C30H24ClFN2OS — CID 174558811

IUPAC2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2Cc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1ccc(Cl)s1
InChIInChI=1S/C30H24ClFN2OS/c1-20-28(26-15-16-27(31)36-26)30(35)34(18-17-21-9-4-2-5-10-21)29(33-20)23-13-8-14-25(32)24(23)19-22-11-6-3-7-12-22/h2-16H,17-19H2,1H3
InChIKeyBPPHCUIOFNGXBR-UHFFFAOYSA-N
MW515.05 g/mol
LogP7.57
Rot. Bonds7

About 2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 174558811) has the molecular formula C30H24ClFN2OS and a molecular weight of 515.05 g/mol. Its IUPAC name is 2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID174558811
Molecular FormulaC30H24ClFN2OS
Molecular Weight515.05 g/mol
Exact Mass514.13
IUPAC Name2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2Cc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1ccc(Cl)s1
InChIInChI=1S/C30H24ClFN2OS/c1-20-28(26-15-16-27(31)36-26)30(35)34(18-17-21-9-4-2-5-10-21)29(33-20)23-13-8-14-25(32)24(23)19-22-11-6-3-7-12-22/h2-16H,17-19H2,1H3
InChIKeyBPPHCUIOFNGXBR-UHFFFAOYSA-N
XLogP7.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.05
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 174558811) is 2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2Cc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1ccc(Cl)s1.
What is the InChIKey of 2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is BPPHCUIOFNGXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFN2OS/c1-20-28(26-15-16-27(31)36-26)30(35)34(18-17-21-9-4-2-5-10-21)29(33-20)23-13-8-14-25(32)24(23)19-22-11-6-3-7-12-22/h2-16H,17-19H2,1H3.
What are the key properties of 2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 515.05 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-3-fluorophenyl)-5-(5-chlorothiophen-2-yl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 174558811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).