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

C20H18F3N3O2 — CID 160805428

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

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

1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one (PubChem CID 160805428) 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-(4-methoxy-2-methylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
PubChem CID160805428
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
SMILESCOc1ccc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(C)c(F)c2)c(C)c1
InChIInChI=1S/C20H18F3N3O2/c1-11-6-14(28-3)4-5-18(11)24-20-25-19(27)17(23)10-26(20)9-13-7-15(21)12(2)16(22)8-13/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyIQNJSNNLPZRHSD-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

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Related Compounds

1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464281
5-fluoro-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291510
5-fluoro-2-[2-methyl-4-(trifluoromethoxy)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291016
2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxamide
CID 134290906
ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate
CID 134291177
1-[(3-fluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290575
3-(4-methoxy-2-methylanilino)-6-methyl-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291795
2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291008
5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291707
2-[[6-(difluoromethoxy)-2,5-dimethyl-3-pyridinyl]amino]-1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoropyrimidin-4-one
CID 134464282
3-(4-methoxy-2-methylanilino)-5-oxo-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazine-6-carboxylic acid
CID 134291787
2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3-ethyl-4,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 166805151

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one (CID 160805428) is 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one is COc1ccc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(C)c(F)c2)c(C)c1.
What is the InChIKey of 1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one?
The InChIKey is IQNJSNNLPZRHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-11-6-14(28-3)4-5-18(11)24-20-25-19(27)17(23)10-26(20)9-13-7-15(21)12(2)16(22)8-13/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-(4-methoxy-2-methylanilino)pyrimidin-4-one?
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-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-(4-methoxy-2-methylanilino)pyrimidin-4-one is sourced from PubChem (CID 160805428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).