2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one

C20H17ClF2N2O2 — CID 91912063

IUPAC2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one
SMILESCc1nc(-c2ccc(Cl)cc2)n(Cc2ccc(F)cc2F)c(=O)c1CCO
InChIInChI=1S/C20H17ClF2N2O2/c1-12-17(8-9-26)20(27)25(11-14-4-7-16(22)10-18(14)23)19(24-12)13-2-5-15(21)6-3-13/h2-7,10,26H,8-9,11H2,1H3
InChIKeyNAEBUEJSYVXOHD-UHFFFAOYSA-N
MW390.82 g/mol
LogP3.73
Rot. Bonds5

About 2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one

2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one (PubChem CID 91912063) has the molecular formula C20H17ClF2N2O2 and a molecular weight of 390.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one
PubChem CID91912063
Molecular FormulaC20H17ClF2N2O2
Molecular Weight390.82 g/mol
Exact Mass390.09
IUPAC Name2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one
SMILESCc1nc(-c2ccc(Cl)cc2)n(Cc2ccc(F)cc2F)c(=O)c1CCO
InChIInChI=1S/C20H17ClF2N2O2/c1-12-17(8-9-26)20(27)25(11-14-4-7-16(22)10-18(14)23)19(24-12)13-2-5-15(21)6-3-13/h2-7,10,26H,8-9,11H2,1H3
InChIKeyNAEBUEJSYVXOHD-UHFFFAOYSA-N
XLogP3.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one (CID 91912063) is 2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one is Cc1nc(-c2ccc(Cl)cc2)n(Cc2ccc(F)cc2F)c(=O)c1CCO.
What is the InChIKey of 2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
The InChIKey is NAEBUEJSYVXOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O2/c1-12-17(8-9-26)20(27)25(11-14-4-7-16(22)10-18(14)23)19(24-12)13-2-5-15(21)6-3-13/h2-7,10,26H,8-9,11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one has a molecular weight of 390.82 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 91912063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).