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

C21H21F2N3O3 — CID 134290470

IUPAC1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(CO)c(C)cc2C)nc1=O
InChIInChI=1S/C21H21F2N3O3/c1-12-4-13(2)18(7-15(12)11-27)24-21-25-20(28)19(29-3)10-26(21)9-14-5-16(22)8-17(23)6-14/h4-8,10,27H,9,11H2,1-3H3,(H,24,25,28)
InChIKeyBFOHSAJWFASELX-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.43
Rot. Bonds6

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

1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one (PubChem CID 134290470) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one
PubChem CID134290470
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(CO)c(C)cc2C)nc1=O
InChIInChI=1S/C21H21F2N3O3/c1-12-4-13(2)18(7-15(12)11-27)24-21-25-20(28)19(29-3)10-26(21)9-14-5-16(22)8-17(23)6-14/h4-8,10,27H,9,11H2,1-3H3,(H,24,25,28)
InChIKeyBFOHSAJWFASELX-UHFFFAOYSA-N
XLogP3.43
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one (CID 134290470) is 1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one is COc1cn(Cc2cc(F)cc(F)c2)c(Nc2cc(CO)c(C)cc2C)nc1=O.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one?
The InChIKey is BFOHSAJWFASELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-12-4-13(2)18(7-15(12)11-27)24-21-25-20(28)19(29-3)10-26(21)9-14-5-16(22)8-17(23)6-14/h4-8,10,27H,9,11H2,1-3H3,(H,24,25,28).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one has a molecular weight of 401.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-2-[5-(hydroxymethyl)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).