5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

C27H26FN3O2 — CID 135712739

IUPAC5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(N(C)C)cc1
InChIInChI=1S/C27H26FN3O2/c1-18-24(20-12-14-21(15-13-20)30(2)3)27(33)31(17-16-19-8-5-4-6-9-19)26(29-18)22-10-7-11-23(28)25(22)32/h4-15,32H,16-17H2,1-3H3
InChIKeyCCXXYRPCDUMTJI-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.04
Rot. Bonds6

About 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 135712739) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
PubChem CID135712739
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
SMILESCc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(N(C)C)cc1
InChIInChI=1S/C27H26FN3O2/c1-18-24(20-12-14-21(15-13-20)30(2)3)27(33)31(17-16-19-8-5-4-6-9-19)26(29-18)22-10-7-11-23(28)25(22)32/h4-15,32H,16-17H2,1-3H3
InChIKeyCCXXYRPCDUMTJI-UHFFFAOYSA-N
XLogP5.04
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 135712739) is 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(N(C)C)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
The InChIKey is CCXXYRPCDUMTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-18-24(20-12-14-21(15-13-20)30(2)3)27(33)31(17-16-19-8-5-4-6-9-19)26(29-18)22-10-7-11-23(28)25(22)32/h4-15,32H,16-17H2,1-3H3.
What are the key properties of 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?
5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 443.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 135712739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).