1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one

C20H17ClF3N3O2 — CID 134290822

IUPAC1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(NCc2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H17ClF3N3O2/c1-29-16-12-27(11-13-6-3-2-4-7-13)19(26-18(16)28)25-10-14-8-5-9-15(17(14)21)20(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,26,28)
InChIKeyQHOWTRVYIQVRJC-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.58
Rot. Bonds6

About 1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one

1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one (PubChem CID 134290822) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one
PubChem CID134290822
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(NCc2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H17ClF3N3O2/c1-29-16-12-27(11-13-6-3-2-4-7-13)19(26-18(16)28)25-10-14-8-5-9-15(17(14)21)20(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,26,28)
InChIKeyQHOWTRVYIQVRJC-UHFFFAOYSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-Difluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one
CID 134290386
2-[(3-Chloro-2-methylphenyl)methylamino]-1-[(3,5-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290431
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134290440
1-[(3-Chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one
CID 134290817
2-(3-Chloro-2-methylanilino)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134291019
1-[(3-Chloro-4-fluorophenyl)methyl]-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one
CID 134291434
2-(3-Chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134291536
1-Benzyl-5-methoxy-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-one
CID 155110230
1-Benzyl-2-[(2,6-dimethylphenyl)methylamino]-5-methoxypyrimidin-4-one
CID 134290202
1-Benzyl-2-[(3-chloro-2-methylphenyl)methylamino]-5-methoxypyrimidin-4-one
CID 134290212
1-Benzyl-2-[(2-fluorophenyl)methylamino]-5-methoxypyrimidin-4-one
CID 134290278
1-[(3-Chloro-5-fluorophenyl)methyl]-5-methoxy-2-[[6-methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]amino]pyrimidin-4-one
CID 134290597

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one (CID 134290822) is 1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccccc2)c(NCc2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one?
The InChIKey is QHOWTRVYIQVRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-29-16-12-27(11-13-6-3-2-4-7-13)19(26-18(16)28)25-10-14-8-5-9-15(17(14)21)20(22,23)24/h2-9,12H,10-11H2,1H3,(H,25,26,28).
What are the key properties of 1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one?
1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one has a molecular weight of 423.82 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).