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

C27H21FN4OS — CID 143971442

IUPAC2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2)n(CCc2ccccc2)c(=O)c1-c1cc(-c2cncnc2)cs1
InChIInChI=1S/C27H21FN4OS/c1-18-25(24-13-21(16-34-24)22-14-29-17-30-15-22)27(33)32(11-10-19-6-3-2-4-7-19)26(31-18)20-8-5-9-23(28)12-20/h2-9,12-17H,10-11H2,1H3
InChIKeyLHUCKECFNAKVJY-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.79
Rot. Bonds6

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

2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one (PubChem CID 143971442) has the molecular formula C27H21FN4OS and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one
PubChem CID143971442
Molecular FormulaC27H21FN4OS
Molecular Weight468.56 g/mol
Exact Mass468.14
IUPAC Name2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2)n(CCc2ccccc2)c(=O)c1-c1cc(-c2cncnc2)cs1
InChIInChI=1S/C27H21FN4OS/c1-18-25(24-13-21(16-34-24)22-14-29-17-30-15-22)27(33)32(11-10-19-6-3-2-4-7-19)26(31-18)20-8-5-9-23(28)12-20/h2-9,12-17H,10-11H2,1H3
InChIKeyLHUCKECFNAKVJY-UHFFFAOYSA-N
XLogP5.79
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-ethyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328648
8-methyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328638
8-methyl-2-(phenylamino)-6-(thiophen-2-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328645
2-Benzylsulfanyl-5-pyrimidin-5-ylmethyl-1-thiophen-2-ylmethyl-1H-pyrimidin-4-one
CID 17899991
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzo[b]thiophene-3-carboxamide
CID 46886502
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CID 56678999
4-[2-[(5-Thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]benzamide
CID 168279233
6-(3,5-Difluorophenyl)-2-(ethylamino)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233096
6-(4-Fluorophenyl)-2-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233264
6-(4-Fluorophenyl)-2-piperazin-1-yl-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3233428
8-[(4-Fluorophenyl)methyl]-6-thiophen-2-ylpteridin-7-one
CID 3233703
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CID 3233733

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one (CID 143971442) is 2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2)n(CCc2ccccc2)c(=O)c1-c1cc(-c2cncnc2)cs1.
What is the InChIKey of 2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one?
The InChIKey is LHUCKECFNAKVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4OS/c1-18-25(24-13-21(16-34-24)22-14-29-17-30-15-22)27(33)32(11-10-19-6-3-2-4-7-19)26(31-18)20-8-5-9-23(28)12-20/h2-9,12-17H,10-11H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one?
2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one has a molecular weight of 468.56 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-6-methyl-3-(2-phenylethyl)-5-(4-pyrimidin-5-ylthiophen-2-yl)pyrimidin-4-one is sourced from PubChem (CID 143971442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).