9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine

C17H16ClF3N2O2 — CID 91455774

IUPAC9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine
SMILESCOc1ccc(C2CCN=C3C(Cl)=CC(C(F)(F)F)=CN32)cc1OC
InChIInChI=1S/C17H16ClF3N2O2/c1-24-14-4-3-10(7-15(14)25-2)13-5-6-22-16-12(18)8-11(9-23(13)16)17(19,20)21/h3-4,7-9,13H,5-6H2,1-2H3
InChIKeyCTOIEJDGQARFLO-UHFFFAOYSA-N
MW372.77 g/mol
LogP4.43
Rot. Bonds3

About 9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine

9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine (PubChem CID 91455774) has the molecular formula C17H16ClF3N2O2 and a molecular weight of 372.77 g/mol. Its IUPAC name is 9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine
PubChem CID91455774
Molecular FormulaC17H16ClF3N2O2
Molecular Weight372.77 g/mol
Exact Mass372.09
IUPAC Name9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine
SMILESCOc1ccc(C2CCN=C3C(Cl)=CC(C(F)(F)F)=CN32)cc1OC
InChIInChI=1S/C17H16ClF3N2O2/c1-24-14-4-3-10(7-15(14)25-2)13-5-6-22-16-12(18)8-11(9-23(13)16)17(19,20)21/h3-4,7-9,13H,5-6H2,1-2H3
InChIKeyCTOIEJDGQARFLO-UHFFFAOYSA-N
XLogP4.43
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-2,3,3-trifluoro-7-methyl-4H-pyrido[1,2-a]pyrimidine
CID 69425126
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
1-tert-butyl-4-(3,4-dimethoxyphenyl)piperidine
CID 58980319
N-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]formamide
CID 11634461
(2S,4S)-2-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazole
CID 136671401
N-[2-[2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]ethyl]-N-methyl-3-(trifluoromethyl)aniline
CID 11532185
2-(3,4-dimethoxyphenyl)-1-methyl-2,3-dihydropyrrole
CID 175962476
5-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 2883031
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
5-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 3154584
5-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 79509261
(5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853509

Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine?
The IUPAC name of 9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine (CID 91455774) is 9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine.
What is the SMILES notation for 9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine?
The canonical SMILES for 9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine is COc1ccc(C2CCN=C3C(Cl)=CC(C(F)(F)F)=CN32)cc1OC.
What is the InChIKey of 9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine?
The InChIKey is CTOIEJDGQARFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O2/c1-24-14-4-3-10(7-15(14)25-2)13-5-6-22-16-12(18)8-11(9-23(13)16)17(19,20)21/h3-4,7-9,13H,5-6H2,1-2H3.
What are the key properties of 9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine?
9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine has a molecular weight of 372.77 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 91455774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).