4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine

C22H26ClN5 — CID 112880896

IUPAC4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine
SMILESCc1cc(Cl)ccc1Nc1cc(NCCCN(C)C)nc(-c2ccccc2)n1
InChIInChI=1S/C22H26ClN5/c1-16-14-18(23)10-11-19(16)25-21-15-20(24-12-7-13-28(2)3)26-22(27-21)17-8-5-4-6-9-17/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyXTELOPIYMSKMAT-UHFFFAOYSA-N
MW395.94 g/mol
LogP5.21
Rot. Bonds8

About 4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine

4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine (PubChem CID 112880896) has the molecular formula C22H26ClN5 and a molecular weight of 395.94 g/mol. Its IUPAC name is 4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine
PubChem CID112880896
Molecular FormulaC22H26ClN5
Molecular Weight395.94 g/mol
Exact Mass395.19
IUPAC Name4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine
SMILESCc1cc(Cl)ccc1Nc1cc(NCCCN(C)C)nc(-c2ccccc2)n1
InChIInChI=1S/C22H26ClN5/c1-16-14-18(23)10-11-19(16)25-21-15-20(24-12-7-13-28(2)3)26-22(27-21)17-8-5-4-6-9-17/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H2,24,25,26,27)
InChIKeyXTELOPIYMSKMAT-UHFFFAOYSA-N
XLogP5.21
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.94
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine 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

4-N-(2,6-difluorophenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine
CID 112880917
2-N-(4-chloro-2-methylphenyl)-4-N-[2-(dimethylamino)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935861
4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880669
6-N-[3-(dimethylamino)propyl]-4-N-(3-methoxyphenyl)-2-phenylpyrimidine-4,6-diamine
CID 112880900
4-N-(2-methylphenyl)-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879241
4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
CID 112870610
6-N-[3-(dimethylamino)propyl]-4-N-(2-ethylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112870595
2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112936136
N-[2-(dimethylamino)ethyl]-6-(2-methylanilino)-2-phenylpyrimidine-4-carboxamide
CID 112853682
6-N-[3-(dimethylamino)propyl]-2-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112870599
N-tert-butyl-6-[3-(dimethylamino)propylamino]-2-phenylpyrimidine-4-carboxamide
CID 112853731
6-N-butyl-4-N-(2,4-dimethoxyphenyl)-2-phenylpyrimidine-4,6-diamine
CID 112879752

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine (CID 112880896) is 4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine is Cc1cc(Cl)ccc1Nc1cc(NCCCN(C)C)nc(-c2ccccc2)n1.
What is the InChIKey of 4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine?
The InChIKey is XTELOPIYMSKMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5/c1-16-14-18(23)10-11-19(16)25-21-15-20(24-12-7-13-28(2)3)26-22(27-21)17-8-5-4-6-9-17/h4-6,8-11,14-15H,7,12-13H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine?
4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine has a molecular weight of 395.94 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-2-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 112880896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).