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

C21H19ClF3N3O — CID 145173983

IUPAC2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESCCc1cn(Cc2ccccc2C(F)(F)F)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C21H19ClF3N3O/c1-3-14-11-28(12-15-7-4-5-8-16(15)21(23,24)25)20(27-19(14)29)26-18-10-6-9-17(22)13(18)2/h4-11H,3,12H2,1-2H3,(H,26,27,29)
InChIKeyPMEUNFCTLCCFOT-UHFFFAOYSA-N
MW421.85 g/mol
LogP5.58
Rot. Bonds5

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

2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 145173983) has the molecular formula C21H19ClF3N3O and a molecular weight of 421.85 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
PubChem CID145173983
Molecular FormulaC21H19ClF3N3O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC Name2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
SMILESCCc1cn(Cc2ccccc2C(F)(F)F)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C21H19ClF3N3O/c1-3-14-11-28(12-15-7-4-5-8-16(15)21(23,24)25)20(27-19(14)29)26-18-10-6-9-17(22)13(18)2/h4-11H,3,12H2,1-2H3,(H,26,27,29)
InChIKeyPMEUNFCTLCCFOT-UHFFFAOYSA-N
XLogP5.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.85
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid
CID 134290303
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde
CID 134290301
5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
CID 134290153
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(cyanomethyl)acetamide
CID 134290796
2-(3-chloro-2-methylanilino)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134291536
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxetan-3-yl)acetamide
CID 134291313
1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one
CID 159303713
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxan-4-yl)acetamide
CID 134290413
ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate
CID 163928985
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 134290491
1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methoxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-one
CID 147205765
3-benzyl-2-(3-chloro-2-methylanilino)-7-(2,2,2-trifluoroethyl)purin-6-one
CID 145412304

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one (CID 145173983) is 2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is CCc1cn(Cc2ccccc2C(F)(F)F)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is PMEUNFCTLCCFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O/c1-3-14-11-28(12-15-7-4-5-8-16(15)21(23,24)25)20(27-19(14)29)26-18-10-6-9-17(22)13(18)2/h4-11H,3,12H2,1-2H3,(H,26,27,29).
What are the key properties of 2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one?
2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 421.85 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 145173983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).