N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

C21H16Cl2F3N7 — CID 22142836

IUPACN'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
SMILESFC(F)(F)c1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1
InChIInChI=1S/C21H16Cl2F3N7/c22-13-2-3-14(16(23)9-13)18-15(19-28-6-7-29-19)11-32-20(33-18)30-8-5-27-17-4-1-12(10-31-17)21(24,25)26/h1-4,6-7,9-11H,5,8H2,(H,27,31)(H,28,29)(H,30,32,33)
InChIKeyRGKFAMDIKGCJCC-UHFFFAOYSA-N
MW494.31 g/mol
LogP5.78
Rot. Bonds7

About N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine

N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (PubChem CID 22142836) has the molecular formula C21H16Cl2F3N7 and a molecular weight of 494.31 g/mol. Its IUPAC name is N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
PubChem CID22142836
Molecular FormulaC21H16Cl2F3N7
Molecular Weight494.31 g/mol
Exact Mass493.08
IUPAC NameN'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
SMILESFC(F)(F)c1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1
InChIInChI=1S/C21H16Cl2F3N7/c22-13-2-3-14(16(23)9-13)18-15(19-28-6-7-29-19)11-32-20(33-18)30-8-5-27-17-4-1-12(10-31-17)21(24,25)26/h1-4,6-7,9-11H,5,8H2,(H,27,31)(H,28,29)(H,30,32,33)
InChIKeyRGKFAMDIKGCJCC-UHFFFAOYSA-N
XLogP5.78
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.31
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine 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 N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The IUPAC name of N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine (CID 22142836) is N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is FC(F)(F)c1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1.
What is the InChIKey of N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
The InChIKey is RGKFAMDIKGCJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N7/c22-13-2-3-14(16(23)9-13)18-15(19-28-6-7-29-19)11-32-20(33-18)30-8-5-27-17-4-1-12(10-31-17)21(24,25)26/h1-4,6-7,9-11H,5,8H2,(H,27,31)(H,28,29)(H,30,32,33).
What are the key properties of N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine?
N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine has a molecular weight of 494.31 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine is sourced from PubChem (CID 22142836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).