1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one

C21H20ClF2N3O3 — CID 134290327

IUPAC1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cccc(Cl)c2)c(Nc2cc(C)c(OC(F)F)cc2C)nc1=O
InChIInChI=1S/C21H20ClF2N3O3/c1-12-8-17(30-20(23)24)13(2)7-16(12)25-21-26-19(28)18(29-3)11-27(21)10-14-5-4-6-15(22)9-14/h4-9,11,20H,10H2,1-3H3,(H,25,26,28)
InChIKeyDXILBUZIDPOYJQ-UHFFFAOYSA-N
MW435.86 g/mol
LogP4.92
Rot. Bonds7

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

1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one (PubChem CID 134290327) has the molecular formula C21H20ClF2N3O3 and a molecular weight of 435.86 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one
PubChem CID134290327
Molecular FormulaC21H20ClF2N3O3
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC Name1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cccc(Cl)c2)c(Nc2cc(C)c(OC(F)F)cc2C)nc1=O
InChIInChI=1S/C21H20ClF2N3O3/c1-12-8-17(30-20(23)24)13(2)7-16(12)25-21-26-19(28)18(29-3)11-27(21)10-14-5-4-6-15(22)9-14/h4-9,11,20H,10H2,1-3H3,(H,25,26,28)
InChIKeyDXILBUZIDPOYJQ-UHFFFAOYSA-N
XLogP4.92
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(Difluoromethoxy)-2,5-dimethylanilino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290257
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
2-(2-Ethyl-4-methoxyanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290281
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290284
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(2-ethyl-5-methoxyanilino)-5-methoxypyrimidin-4-one
CID 134290310
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(2-ethyl-4,5-dimethoxyanilino)-5-fluoropyrimidin-4-one
CID 134290337
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290348
1-[(3-Chloro-5-fluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290354
1-[(3,4-Difluorophenyl)methyl]-2-(4-ethoxy-2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290360
2-(3-Chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134290361
2-[4-(Difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290367
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-one
CID 134290377

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one (CID 134290327) is 1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one is COc1cn(Cc2cccc(Cl)c2)c(Nc2cc(C)c(OC(F)F)cc2C)nc1=O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one?
The InChIKey is DXILBUZIDPOYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O3/c1-12-8-17(30-20(23)24)13(2)7-16(12)25-21-26-19(28)18(29-3)11-27(21)10-14-5-4-6-15(22)9-14/h4-9,11,20H,10H2,1-3H3,(H,25,26,28).
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one?
1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one has a molecular weight of 435.86 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).