4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate

C28H21ClF3N7O2 — CID 159053214

IUPAC4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1.Clc1ncccc1-c1ccncn1
InChIInChI=1S/C19H15F3N4O2.C9H6ClN3/c1-2-28-18(27)12-5-6-14(19(20,21)22)16(10-12)26-17-13(4-3-8-24-17)15-7-9-23-11-25-15;10-9-7(2-1-4-12-9)8-3-5-11-6-13-8/h3-11H,2H2,1H3,(H,24,26);1-6H
InChIKeyJXNOBMIVSGGUJI-UHFFFAOYSA-N
MW579.97 g/mol
LogP6.67
Rot. Bonds6

About 4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate

4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate (PubChem CID 159053214) has the molecular formula C28H21ClF3N7O2 and a molecular weight of 579.97 g/mol. Its IUPAC name is 4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate
PubChem CID159053214
Molecular FormulaC28H21ClF3N7O2
Molecular Weight579.97 g/mol
Exact Mass579.14
IUPAC Name4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1.Clc1ncccc1-c1ccncn1
InChIInChI=1S/C19H15F3N4O2.C9H6ClN3/c1-2-28-18(27)12-5-6-14(19(20,21)22)16(10-12)26-17-13(4-3-8-24-17)15-7-9-23-11-25-15;10-9-7(2-1-4-12-9)8-3-5-11-6-13-8/h3-11H,2H2,1H3,(H,24,26);1-6H
InChIKeyJXNOBMIVSGGUJI-UHFFFAOYSA-N
XLogP6.67
TPSA115.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.97
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

2,2-Difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861578
2-Iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861582
2-Fluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861591
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
3,3-Dichloropropyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861585
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
N-(3-acetylphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A13)
CID 76401490
Propyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate
CID 1563678
Tert-butyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 137658808
2-Pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 164613866
Methyl 5-((3-chlorophenyl)amino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 50942535

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate?
The IUPAC name of 4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate (CID 159053214) is 4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate?
The canonical SMILES for 4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1.Clc1ncccc1-c1ccncn1.
What is the InChIKey of 4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate?
The InChIKey is JXNOBMIVSGGUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2.C9H6ClN3/c1-2-28-18(27)12-5-6-14(19(20,21)22)16(10-12)26-17-13(4-3-8-24-17)15-7-9-23-11-25-15;10-9-7(2-1-4-12-9)8-3-5-11-6-13-8/h3-11H,2H2,1H3,(H,24,26);1-6H.
What are the key properties of 4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate?
4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate has a molecular weight of 579.97 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-pyridinyl)pyrimidine;ethyl 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 159053214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).