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

C20H20ClF3N2O2 — CID 21111600

IUPAC9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine
SMILESCOc1ccc(C2CC(C3CC3)N=C3C(Cl)=CC(C(F)(F)F)=CN32)cc1OC
InChIInChI=1S/C20H20ClF3N2O2/c1-27-17-6-5-12(7-18(17)28-2)16-9-15(11-3-4-11)25-19-14(21)8-13(10-26(16)19)20(22,23)24/h5-8,10-11,15-16H,3-4,9H2,1-2H3
InChIKeyVYZITDOXZFTCFX-UHFFFAOYSA-N
MW412.84 g/mol
LogP5.21
Rot. Bonds4

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

9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine (PubChem CID 21111600) has the molecular formula C20H20ClF3N2O2 and a molecular weight of 412.84 g/mol. Its IUPAC name is 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine
PubChem CID21111600
Molecular FormulaC20H20ClF3N2O2
Molecular Weight412.84 g/mol
Exact Mass412.12
IUPAC Name9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine
SMILESCOc1ccc(C2CC(C3CC3)N=C3C(Cl)=CC(C(F)(F)F)=CN32)cc1OC
InChIInChI=1S/C20H20ClF3N2O2/c1-27-17-6-5-12(7-18(17)28-2)16-9-15(11-3-4-11)25-19-14(21)8-13(10-26(16)19)20(22,23)24/h5-8,10-11,15-16H,3-4,9H2,1-2H3
InChIKeyVYZITDOXZFTCFX-UHFFFAOYSA-N
XLogP5.21
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.84
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine?
The IUPAC name of 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine (CID 21111600) is 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine.
What is the SMILES notation for 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine?
The canonical SMILES for 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine is COc1ccc(C2CC(C3CC3)N=C3C(Cl)=CC(C(F)(F)F)=CN32)cc1OC.
What is the InChIKey of 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine?
The InChIKey is VYZITDOXZFTCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O2/c1-27-17-6-5-12(7-18(17)28-2)16-9-15(11-3-4-11)25-19-14(21)8-13(10-26(16)19)20(22,23)24/h5-8,10-11,15-16H,3-4,9H2,1-2H3.
What are the key properties of 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine?
9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine has a molecular weight of 412.84 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-cyclopropyl-4-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 21111600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).