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

C20H18ClFN2O2 — CID 91912049

IUPAC2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one
SMILESCc1nc(-c2ccc(Cl)cc2)n(Cc2ccc(F)cc2)c(=O)c1CCO
InChIInChI=1S/C20H18ClFN2O2/c1-13-18(10-11-25)20(26)24(12-14-2-8-17(22)9-3-14)19(23-13)15-4-6-16(21)7-5-15/h2-9,25H,10-12H2,1H3
InChIKeyXEGQFEHULVRXBL-UHFFFAOYSA-N
MW372.83 g/mol
LogP3.59
Rot. Bonds5

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

2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one (PubChem CID 91912049) has the molecular formula C20H18ClFN2O2 and a molecular weight of 372.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one
PubChem CID91912049
Molecular FormulaC20H18ClFN2O2
Molecular Weight372.83 g/mol
Exact Mass372.10
IUPAC Name2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one
SMILESCc1nc(-c2ccc(Cl)cc2)n(Cc2ccc(F)cc2)c(=O)c1CCO
InChIInChI=1S/C20H18ClFN2O2/c1-13-18(10-11-25)20(26)24(12-14-2-8-17(22)9-3-14)19(23-13)15-4-6-16(21)7-5-15/h2-9,25H,10-12H2,1H3
InChIKeyXEGQFEHULVRXBL-UHFFFAOYSA-N
XLogP3.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 53.59
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-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one (CID 91912049) is 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one is Cc1nc(-c2ccc(Cl)cc2)n(Cc2ccc(F)cc2)c(=O)c1CCO.
What is the InChIKey of 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
The InChIKey is XEGQFEHULVRXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O2/c1-13-18(10-11-25)20(26)24(12-14-2-8-17(22)9-3-14)19(23-13)15-4-6-16(21)7-5-15/h2-9,25H,10-12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one?
2-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one has a molecular weight of 372.83 g/mol, XLogP of 3.59, 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-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 91912049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).