2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one

C23H20FN3O2 — CID 135712748

IUPAC2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc[nH]1
InChIInChI=1S/C23H20FN3O2/c1-15-20(19-11-6-13-25-19)23(29)27(14-12-16-7-3-2-4-8-16)22(26-15)17-9-5-10-18(24)21(17)28/h2-11,13,25,28H,12,14H2,1H3
InChIKeyIYYWSAPRKAENDX-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.30
Rot. Bonds5

About 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one

2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one (PubChem CID 135712748) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one
PubChem CID135712748
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc[nH]1
InChIInChI=1S/C23H20FN3O2/c1-15-20(19-11-6-13-25-19)23(29)27(14-12-16-7-3-2-4-8-16)22(26-15)17-9-5-10-18(24)21(17)28/h2-11,13,25,28H,12,14H2,1H3
InChIKeyIYYWSAPRKAENDX-UHFFFAOYSA-N
XLogP4.30
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-2h [PMID:19625189]
CID 135948915
2-(2-Hydroxy-phenyl)-3-phenethyl-5-trifluoromethyl-3H-pyrido[4,3-d]pyri-midin-4-one
CID 135749855
2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948850
2-(3-Fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948913
M5I9BC1J6V
CID 135948916
3-[2-(2-Fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135965932
4-(2-fluorobenzoyl)-N-[(2-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 49798329
4-(2,4-difluorobenzoyl)-N-[(2-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 49798332
2-(2-Hydroxyphenyl)-5-methyl-3-(2-phenylethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948888
N-(4-fluorophenyl)-6-[(2-hydroxyphenyl)methyl-methylamino]pyridine-3-carboxamide
CID 56649673
US20230322767, Example 119
CID 162687217
N-(3-Fluorophenyl)-6-(3-{[(2-hydroxyphenyl)methyl]amino}pyrrolidin-1-YL)pyridine-3-carboxamide
CID 53181306

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one (CID 135712748) is 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc[nH]1.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one?
The InChIKey is IYYWSAPRKAENDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2/c1-15-20(19-11-6-13-25-19)23(29)27(14-12-16-7-3-2-4-8-16)22(26-15)17-9-5-10-18(24)21(17)28/h2-11,13,25,28H,12,14H2,1H3.
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one has a molecular weight of 389.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)-5-(1H-pyrrol-2-yl)pyrimidin-4-one is sourced from PubChem (CID 135712748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).