2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one

C29H24FN3O2S — CID 135930343

IUPAC2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1cc(-c2ccccn2)c(C)s1
InChIInChI=1S/C29H24FN3O2S/c1-18-26(25-17-22(19(2)36-25)24-13-6-7-15-31-24)29(35)33(16-14-20-9-4-3-5-10-20)28(32-18)21-11-8-12-23(30)27(21)34/h3-13,15,17,34H,14,16H2,1-2H3
InChIKeyLPCZOMPPQPNCTF-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.41
Rot. Bonds6

About 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one

2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 135930343) has the molecular formula C29H24FN3O2S and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID135930343
Molecular FormulaC29H24FN3O2S
Molecular Weight497.60 g/mol
Exact Mass497.16
IUPAC Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1cc(-c2ccccn2)c(C)s1
InChIInChI=1S/C29H24FN3O2S/c1-18-26(25-17-22(19(2)36-25)24-13-6-7-15-31-24)29(35)33(16-14-20-9-4-3-5-10-20)28(32-18)21-11-8-12-23(30)27(21)34/h3-13,15,17,34H,14,16H2,1-2H3
InChIKeyLPCZOMPPQPNCTF-UHFFFAOYSA-N
XLogP6.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 24963588
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CID 24964302
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CID 24965367
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CID 24968217
CID 24968217
CID 46919518
CID 46919518
CID 50990960
CID 50990960
CID 54580519
CID 54580519
CID 54581778
CID 54581778
CID 54582742
CID 54582742
CID 54582869
CID 54582869
CID 54587401
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CID 135956388
CID 135956388

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one (CID 135930343) is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1cc(-c2ccccn2)c(C)s1.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is LPCZOMPPQPNCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O2S/c1-18-26(25-17-22(19(2)36-25)24-13-6-7-15-31-24)29(35)33(16-14-20-9-4-3-5-10-20)28(32-18)21-11-8-12-23(30)27(21)34/h3-13,15,17,34H,14,16H2,1-2H3.
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 497.60 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-5-(5-methyl-4-pyridin-2-ylthiophen-2-yl)-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 135930343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).