2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one

C20H18ClF2N3O3 — CID 134290361

IUPAC2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cccc(OC(F)F)c2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H18ClF2N3O3/c1-12-15(21)7-4-8-16(12)24-20-25-18(27)17(28-2)11-26(20)10-13-5-3-6-14(9-13)29-19(22)23/h3-9,11,19H,10H2,1-2H3,(H,24,25,27)
InChIKeyOSQYMWUCNLUGOI-UHFFFAOYSA-N
MW421.83 g/mol
LogP4.61
Rot. Bonds7

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

2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290361) has the molecular formula C20H18ClF2N3O3 and a molecular weight of 421.83 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one
PubChem CID134290361
Molecular FormulaC20H18ClF2N3O3
Molecular Weight421.83 g/mol
Exact Mass421.10
IUPAC Name2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cccc(OC(F)F)c2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H18ClF2N3O3/c1-12-15(21)7-4-8-16(12)24-20-25-18(27)17(28-2)11-26(20)10-13-5-3-6-14(9-13)29-19(22)23/h3-9,11,19H,10H2,1-2H3,(H,24,25,27)
InChIKeyOSQYMWUCNLUGOI-UHFFFAOYSA-N
XLogP4.61
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,5-Difluorophenyl)methyl]-5-fluoro-2-(3-fluoro-4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290227
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
1-Benzyl-2-[3-(difluoromethoxy)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134290280
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]-5-methoxy-2-(2-methyl-5-propan-2-yloxyanilino)pyrimidin-4-one
CID 134290314
1-[(3-Chlorophenyl)methyl]-2-[4-(difluoromethoxy)-2,5-dimethylanilino]-5-methoxypyrimidin-4-one
CID 134290327
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
2-[4-(Difluoromethoxy)-2,5-dimethylanilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290367

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one (CID 134290361) is 2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2cccc(OC(F)F)c2)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one?
The InChIKey is OSQYMWUCNLUGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3/c1-12-15(21)7-4-8-16(12)24-20-25-18(27)17(28-2)11-26(20)10-13-5-3-6-14(9-13)29-19(22)23/h3-9,11,19H,10H2,1-2H3,(H,24,25,27).
What are the key properties of 2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one?
2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one has a molecular weight of 421.83 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-1-[[3-(difluoromethoxy)phenyl]methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).