2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

C21H20F3N3O3 — CID 134290367

IUPAC2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)cc2)c(Nc2cc(C)c(OC(F)F)cc2C)nc1=O
InChIInChI=1S/C21H20F3N3O3/c1-12-9-17(30-20(23)24)13(2)8-16(12)25-21-26-19(28)18(29-3)11-27(21)10-14-4-6-15(22)7-5-14/h4-9,11,20H,10H2,1-3H3,(H,25,26,28)
InChIKeyAASITLLZKYMAEW-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.40
Rot. Bonds7

About 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one

2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290367) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290367
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)cc2)c(Nc2cc(C)c(OC(F)F)cc2C)nc1=O
InChIInChI=1S/C21H20F3N3O3/c1-12-9-17(30-20(23)24)13(2)8-16(12)25-21-26-19(28)18(29-3)11-27(21)10-14-4-6-15(22)7-5-14/h4-9,11,20H,10H2,1-3H3,(H,25,26,28)
InChIKeyAASITLLZKYMAEW-UHFFFAOYSA-N
XLogP4.40
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290367) is 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)cc2)c(Nc2cc(C)c(OC(F)F)cc2C)nc1=O.
What is the InChIKey of 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is AASITLLZKYMAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-12-9-17(30-20(23)24)13(2)8-16(12)25-21-26-19(28)18(29-3)11-27(21)10-14-4-6-15(22)7-5-14/h4-9,11,20H,10H2,1-3H3,(H,25,26,28).
What are the key properties of 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 419.40 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).