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

C20H18F3N3O3 — CID 134290730

IUPAC1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cc(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)c(C)cc1F
InChIInChI=1S/C20H18F3N3O3/c1-11-4-15(23)17(28-2)8-16(11)24-20-25-19(27)18(29-3)10-26(20)9-12-5-13(21)7-14(22)6-12/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyAJTKMRTZDBBQKE-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.78
Rot. Bonds6

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

1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290730) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290730
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cc(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)c(C)cc1F
InChIInChI=1S/C20H18F3N3O3/c1-11-4-15(23)17(28-2)8-16(11)24-20-25-19(27)18(29-3)10-26(20)9-12-5-13(21)7-14(22)6-12/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyAJTKMRTZDBBQKE-UHFFFAOYSA-N
XLogP3.78
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one with MolForge

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Related Compounds

5-fluoro-2-(4-fluoro-5-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one
CID 134464286
1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134291615
1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(difluoromethoxy)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one
CID 134290696
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(7-methyl-3,4-dihydro-2H-chromen-6-yl)amino]pyrimidin-4-one
CID 134290941
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3,5-difluorophenyl)methyl]-5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]pyrimidin-4-one
CID 134290902
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290491
1-[(3,5-difluoro-4-methylphenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 160805430
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 145174010

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one (CID 134290730) is 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one is COc1cc(Nc2nc(=O)c(OC)cn2Cc2cc(F)cc(F)c2)c(C)cc1F.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is AJTKMRTZDBBQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-11-4-15(23)17(28-2)8-16(11)24-20-25-19(27)18(29-3)10-26(20)9-12-5-13(21)7-14(22)6-12/h4-8,10H,9H2,1-3H3,(H,24,25,27).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 405.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).