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

C20H18F3N3O2 — CID 134464281

IUPAC1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
SMILESCOc1ccc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(C)c(F)c2)c1
InChIInChI=1S/C20H18F3N3O2/c1-11-4-5-14(28-3)8-18(11)24-20-25-19(27)17(23)10-26(20)9-13-6-15(21)12(2)16(22)7-13/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyVIJKBIBLSIKCPX-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.08
Rot. Bonds5

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

1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one (PubChem CID 134464281) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
PubChem CID134464281
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
SMILESCOc1ccc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(C)c(F)c2)c1
InChIInChI=1S/C20H18F3N3O2/c1-11-4-5-14(28-3)8-18(11)24-20-25-19(27)17(23)10-26(20)9-13-6-15(21)12(2)16(22)7-13/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyVIJKBIBLSIKCPX-UHFFFAOYSA-N
XLogP4.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one (CID 134464281) is 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one is COc1ccc(C)c(Nc2nc(=O)c(F)cn2Cc2cc(F)c(C)c(F)c2)c1.
What is the InChIKey of 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one?
The InChIKey is VIJKBIBLSIKCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-11-4-5-14(28-3)8-18(11)24-20-25-19(27)17(23)10-26(20)9-13-6-15(21)12(2)16(22)7-13/h4-8,10H,9H2,1-3H3,(H,24,25,27).
What are the key properties of 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one?
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one has a molecular weight of 389.38 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one is sourced from PubChem (CID 134464281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).