5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one

C19H15ClF2N2O3 — CID 21090012

IUPAC5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1cccc(CO)c1
InChIInChI=1S/C19H15ClF2N2O3/c1-11-23-18(27-10-13-5-6-14(21)8-16(13)22)17(20)19(26)24(11)15-4-2-3-12(7-15)9-25/h2-8,25H,9-10H2,1H3
InChIKeyBELCVJMTWHSXFN-UHFFFAOYSA-N
MW392.79 g/mol
LogP3.54
Rot. Bonds5

About 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one

5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one (PubChem CID 21090012) has the molecular formula C19H15ClF2N2O3 and a molecular weight of 392.79 g/mol. Its IUPAC name is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one
PubChem CID21090012
Molecular FormulaC19H15ClF2N2O3
Molecular Weight392.79 g/mol
Exact Mass392.07
IUPAC Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1cccc(CO)c1
InChIInChI=1S/C19H15ClF2N2O3/c1-11-23-18(27-10-13-5-6-14(21)8-16(13)22)17(20)19(26)24(11)15-4-2-3-12(7-15)9-25/h2-8,25H,9-10H2,1H3
InChIKeyBELCVJMTWHSXFN-UHFFFAOYSA-N
XLogP3.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one (CID 21090012) is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1cccc(CO)c1.
What is the InChIKey of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one?
The InChIKey is BELCVJMTWHSXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O3/c1-11-23-18(27-10-13-5-6-14(21)8-16(13)22)17(20)19(26)24(11)15-4-2-3-12(7-15)9-25/h2-8,25H,9-10H2,1H3.
What are the key properties of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one?
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one has a molecular weight of 392.79 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(hydroxymethyl)phenyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21090012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).