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

C20H17F4N3O3 — CID 134290517

IUPAC2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2ccc(OC(F)F)cc2C)nc1=O
InChIInChI=1S/C20H17F4N3O3/c1-11-7-13(30-19(23)24)4-6-16(11)25-20-26-18(28)17(29-2)10-27(20)9-12-3-5-14(21)15(22)8-12/h3-8,10,19H,9H2,1-2H3,(H,25,26,28)
InChIKeyILJPSTIUNWYLDM-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.23
Rot. Bonds7

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

2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290517) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290517
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2ccc(OC(F)F)cc2C)nc1=O
InChIInChI=1S/C20H17F4N3O3/c1-11-7-13(30-19(23)24)4-6-16(11)25-20-26-18(28)17(29-2)10-27(20)9-12-3-5-14(21)15(22)8-12/h3-8,10,19H,9H2,1-2H3,(H,25,26,28)
InChIKeyILJPSTIUNWYLDM-UHFFFAOYSA-N
XLogP4.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.23
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-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290517) is 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(F)c2)c(Nc2ccc(OC(F)F)cc2C)nc1=O.
What is the InChIKey of 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is ILJPSTIUNWYLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c1-11-7-13(30-19(23)24)4-6-16(11)25-20-26-18(28)17(29-2)10-27(20)9-12-3-5-14(21)15(22)8-12/h3-8,10,19H,9H2,1-2H3,(H,25,26,28).
What are the key properties of 2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-[4-(difluoromethoxy)-2-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 423.37 g/mol, XLogP of 4.23, 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-methylanilino]-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).