1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one

C20H19F2N3O3 — CID 134290280

IUPAC1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cccc(OC(F)F)c2C)nc1=O
InChIInChI=1S/C20H19F2N3O3/c1-13-15(9-6-10-16(13)28-19(21)22)23-20-24-18(26)17(27-2)12-25(20)11-14-7-4-3-5-8-14/h3-10,12,19H,11H2,1-2H3,(H,23,24,26)
InChIKeyZWQLLCWONUAJBP-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.95
Rot. Bonds7

About 1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one

1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one (PubChem CID 134290280) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one
PubChem CID134290280
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cccc(OC(F)F)c2C)nc1=O
InChIInChI=1S/C20H19F2N3O3/c1-13-15(9-6-10-16(13)28-19(21)22)23-20-24-18(26)17(27-2)12-25(20)11-14-7-4-3-5-8-14/h3-10,12,19H,11H2,1-2H3,(H,23,24,26)
InChIKeyZWQLLCWONUAJBP-UHFFFAOYSA-N
XLogP3.95
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one (CID 134290280) is 1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccccc2)c(Nc2cccc(OC(F)F)c2C)nc1=O.
What is the InChIKey of 1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one?
The InChIKey is ZWQLLCWONUAJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-13-15(9-6-10-16(13)28-19(21)22)23-20-24-18(26)17(27-2)12-25(20)11-14-7-4-3-5-8-14/h3-10,12,19H,11H2,1-2H3,(H,23,24,26).
What are the key properties of 1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one?
1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one has a molecular weight of 387.39 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).