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

C28H22FN3O2S — CID 135956388

IUPAC2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccccn2)s1
InChIInChI=1S/C28H22FN3O2S/c1-18-25(24-14-13-23(35-24)22-12-5-6-16-30-22)28(34)32(17-15-19-8-3-2-4-9-19)27(31-18)20-10-7-11-21(29)26(20)33/h2-14,16,33H,15,17H2,1H3
InChIKeyZXXPGEIURRRWLM-UHFFFAOYSA-N
MW483.57 g/mol
LogP6.10
Rot. Bonds6

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

2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one (PubChem CID 135956388) has the molecular formula C28H22FN3O2S and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one
PubChem CID135956388
Molecular FormulaC28H22FN3O2S
Molecular Weight483.57 g/mol
Exact Mass483.14
IUPAC Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccccn2)s1
InChIInChI=1S/C28H22FN3O2S/c1-18-25(24-14-13-23(35-24)22-12-5-6-16-30-22)28(34)32(17-15-19-8-3-2-4-9-19)27(31-18)20-10-7-11-21(29)26(20)33/h2-14,16,33H,15,17H2,1H3
InChIKeyZXXPGEIURRRWLM-UHFFFAOYSA-N
XLogP6.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one (CID 135956388) is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccccn2)s1.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one?
The InChIKey is ZXXPGEIURRRWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O2S/c1-18-25(24-14-13-23(35-24)22-12-5-6-16-30-22)28(34)32(17-15-19-8-3-2-4-9-19)27(31-18)20-10-7-11-21(29)26(20)33/h2-14,16,33H,15,17H2,1H3.
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one has a molecular weight of 483.57 g/mol, XLogP of 6.10, 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-3-(2-phenylethyl)-5-(5-pyridin-2-ylthiophen-2-yl)pyrimidin-4-one is sourced from PubChem (CID 135956388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).