2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C19H14ClF4N3O2 — CID 134291008

IUPAC2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)cc1Cl
InChIInChI=1S/C19H14ClF4N3O2/c1-9-3-11(20)16(29-2)6-15(9)25-19-26-18(28)14(23)8-27(19)7-10-4-12(21)17(24)13(22)5-10/h3-6,8H,7H2,1-2H3,(H,25,26,28)
InChIKeyGACRLEKQMGBJQL-UHFFFAOYSA-N
MW427.79 g/mol
LogP4.56
Rot. Bonds5

About 2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291008) has the molecular formula C19H14ClF4N3O2 and a molecular weight of 427.79 g/mol. Its IUPAC name is 2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291008
Molecular FormulaC19H14ClF4N3O2
Molecular Weight427.79 g/mol
Exact Mass427.07
IUPAC Name2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCOc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)cc1Cl
InChIInChI=1S/C19H14ClF4N3O2/c1-9-3-11(20)16(29-2)6-15(9)25-19-26-18(28)14(23)8-27(19)7-10-4-12(21)17(24)13(22)5-10/h3-6,8H,7H2,1-2H3,(H,25,26,28)
InChIKeyGACRLEKQMGBJQL-UHFFFAOYSA-N
XLogP4.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.79
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[(6-fluoro-5-methoxy-2-methyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291159
5-fluoro-2-(5-methoxy-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291510
5-fluoro-2-(4-fluoro-5-methoxy-2-methylanilino)-1-[(3-fluoro-5-methylphenyl)methyl]pyrimidin-4-one
CID 134464286
5-fluoro-2-[(6-methoxy-2,5-dimethyl-3-pyridinyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291707
3-(4-chloro-5-methoxy-2-methylanilino)-2-[(3,4,5-trifluorophenyl)methyl]-1,2,4-triazin-5-one
CID 134291302
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3-chlorophenyl)methyl]-5-fluoro-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290458
5-methoxy-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291142
5-fluoro-2-[(6-methyl-1H-indazol-5-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291166
1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290730
1-[(3,5-difluoro-4-methylphenyl)methyl]-5-fluoro-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 160805428

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291008) is 2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is COc1cc(Nc2nc(=O)c(F)cn2Cc2cc(F)c(F)c(F)c2)c(C)cc1Cl.
What is the InChIKey of 2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is GACRLEKQMGBJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N3O2/c1-9-3-11(20)16(29-2)6-15(9)25-19-26-18(28)14(23)8-27(19)7-10-4-12(21)17(24)13(22)5-10/h3-6,8H,7H2,1-2H3,(H,25,26,28).
What are the key properties of 2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 427.79 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methoxy-2-methylanilino)-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).