1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one

C19H16F3N3O2 — CID 134469074

IUPAC1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
SMILESCOc1ccc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C19H16F3N3O2/c1-11-3-5-13(27-2)8-17(11)23-19-24-18(26)16(22)10-25(19)9-12-4-6-14(20)15(21)7-12/h3-8,10H,9H2,1-2H3,(H,23,24,26)
InChIKeyMCLDYDMSUZQMBZ-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.77
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one

1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one (PubChem CID 134469074) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
PubChem CID134469074
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
SMILESCOc1ccc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C19H16F3N3O2/c1-11-3-5-13(27-2)8-17(11)23-19-24-18(26)16(22)10-25(19)9-12-4-6-14(20)15(21)7-12/h3-8,10H,9H2,1-2H3,(H,23,24,26)
InChIKeyMCLDYDMSUZQMBZ-UHFFFAOYSA-N
XLogP3.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one (CID 134469074) is 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one is COc1ccc(C)c(Nc2nc(=O)c(F)cn2Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one?
The InChIKey is MCLDYDMSUZQMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-11-3-5-13(27-2)8-17(11)23-19-24-18(26)16(22)10-25(19)9-12-4-6-14(20)15(21)7-12/h3-8,10H,9H2,1-2H3,(H,23,24,26).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one has a molecular weight of 375.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one is sourced from PubChem (CID 134469074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).