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

C20H16ClF4N3O2 — CID 134291536

IUPAC2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(C(F)(F)F)c2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H16ClF4N3O2/c1-11-15(21)4-3-5-16(11)26-19-27-18(29)17(30-2)10-28(19)9-12-6-13(20(23,24)25)8-14(22)7-12/h3-8,10H,9H2,1-2H3,(H,26,27,29)
InChIKeyGWLOPTGTJWESOB-UHFFFAOYSA-N
MW441.81 g/mol
LogP5.16
Rot. Bonds5

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

2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one (PubChem CID 134291536) has the molecular formula C20H16ClF4N3O2 and a molecular weight of 441.81 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
PubChem CID134291536
Molecular FormulaC20H16ClF4N3O2
Molecular Weight441.81 g/mol
Exact Mass441.09
IUPAC Name2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(C(F)(F)F)c2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C20H16ClF4N3O2/c1-11-15(21)4-3-5-16(11)26-19-27-18(29)17(30-2)10-28(19)9-12-6-13(20(23,24)25)8-14(22)7-12/h3-8,10H,9H2,1-2H3,(H,26,27,29)
InChIKeyGWLOPTGTJWESOB-UHFFFAOYSA-N
XLogP5.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.81
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290491
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 145174010
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290518
1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
CID 134291629
2-[(3-chloro-2-methylcyclohexa-1,3-dien-1-yl)amino]-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134469254
1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290730
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
1-[(3-fluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290575
1-[(3-chloro-5-fluorophenyl)methyl]-2-[5-(difluoromethoxy)-2,4-dimethylanilino]-5-methoxypyrimidin-4-one
CID 134290696
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3,5-difluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134291615
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one (CID 134291536) is 2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2cc(F)cc(C(F)(F)F)c2)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one?
The InChIKey is GWLOPTGTJWESOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3O2/c1-11-15(21)4-3-5-16(11)26-19-27-18(29)17(30-2)10-28(19)9-12-6-13(20(23,24)25)8-14(22)7-12/h3-8,10H,9H2,1-2H3,(H,26,27,29).
What are the key properties of 2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one?
2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one has a molecular weight of 441.81 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134291536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).