1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one

C20H17ClF3N3O2 — CID 134290269

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(OCC(F)(F)F)cn1Cc1ccccc1
InChIInChI=1S/C20H17ClF3N3O2/c1-13-15(21)8-5-9-16(13)25-19-26-18(28)17(29-12-20(22,23)24)11-27(19)10-14-6-3-2-4-7-14/h2-9,11H,10,12H2,1H3,(H,25,26,28)
InChIKeyCCIFRWWSAXHNNC-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.94
Rot. Bonds6

About 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one

1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one (PubChem CID 134290269) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one
PubChem CID134290269
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(OCC(F)(F)F)cn1Cc1ccccc1
InChIInChI=1S/C20H17ClF3N3O2/c1-13-15(21)8-5-9-16(13)25-19-26-18(28)17(29-12-20(22,23)24)11-27(19)10-14-6-3-2-4-7-14/h2-9,11H,10,12H2,1H3,(H,25,26,28)
InChIKeyCCIFRWWSAXHNNC-UHFFFAOYSA-N
XLogP4.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290150
2-[2-Chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134290160
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290165
2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
2-[2-Chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290204
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
1-[(3-Chlorophenyl)methyl]-2-(2-ethylanilino)-5-fluoropyrimidin-4-one
CID 134290232
2-(2-Ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290260
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134290274
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290287
2-(3-Chloro-2-methylanilino)-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290302
1-Benzyl-2-(3-fluoro-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290315

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one (CID 134290269) is 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one is Cc1c(Cl)cccc1Nc1nc(=O)c(OCC(F)(F)F)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one?
The InChIKey is CCIFRWWSAXHNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-13-15(21)8-5-9-16(13)25-19-26-18(28)17(29-12-20(22,23)24)11-27(19)10-14-6-3-2-4-7-14/h2-9,11H,10,12H2,1H3,(H,25,26,28).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one?
1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one has a molecular weight of 423.82 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one is sourced from PubChem (CID 134290269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).