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

C20H18F3N3O2 — CID 134290392

IUPAC1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(C)c(F)cc2C)nc1=O
InChIInChI=1S/C20H18F3N3O2/c1-11-5-17(12(2)4-16(11)23)24-20-25-19(27)18(28-3)10-26(20)9-13-6-14(21)8-15(22)7-13/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyDGJDADVARUHKAA-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.08
Rot. Bonds5

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

1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290392) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290392
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(C)c(F)cc2C)nc1=O
InChIInChI=1S/C20H18F3N3O2/c1-11-5-17(12(2)4-16(11)23)24-20-25-19(27)18(28-3)10-26(20)9-13-6-14(21)8-15(22)7-13/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyDGJDADVARUHKAA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one (CID 134290392) is 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one is COc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(C)c(F)cc2C)nc1=O.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is DGJDADVARUHKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-11-5-17(12(2)4-16(11)23)24-20-25-19(27)18(28-3)10-26(20)9-13-6-14(21)8-15(22)7-13/h4-8,10H,9H2,1-3H3,(H,24,25,27).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-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-difluorophenyl)methyl]-2-(4-fluoro-2,5-dimethylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).