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

C21H21FN2O3 — CID 91912041

IUPAC2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
SMILESCOc1ccccc1Cn1c(-c2ccc(F)cc2)nc(C)c(CCO)c1=O
InChIInChI=1S/C21H21FN2O3/c1-14-18(11-12-25)21(26)24(13-16-5-3-4-6-19(16)27-2)20(23-14)15-7-9-17(22)10-8-15/h3-10,25H,11-13H2,1-2H3
InChIKeySKPHMSLMBGYQHH-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.95
Rot. Bonds6

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

2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one (PubChem CID 91912041) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
PubChem CID91912041
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
SMILESCOc1ccccc1Cn1c(-c2ccc(F)cc2)nc(C)c(CCO)c1=O
InChIInChI=1S/C21H21FN2O3/c1-14-18(11-12-25)21(26)24(13-16-5-3-4-6-19(16)27-2)20(23-14)15-7-9-17(22)10-8-15/h3-10,25H,11-13H2,1-2H3
InChIKeySKPHMSLMBGYQHH-UHFFFAOYSA-N
XLogP2.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one (CID 91912041) is 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one is COc1ccccc1Cn1c(-c2ccc(F)cc2)nc(C)c(CCO)c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is SKPHMSLMBGYQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3/c1-14-18(11-12-25)21(26)24(13-16-5-3-4-6-19(16)27-2)20(23-14)15-7-9-17(22)10-8-15/h3-10,25H,11-13H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one?
2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 368.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 91912041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).