4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine

C22H25ClN4 — CID 170029750

IUPAC4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine
SMILESCc1ccc(C(C)Nc2nc(NC3CCCC3)nc3ccccc23)cc1Cl
InChIInChI=1S/C22H25ClN4/c1-14-11-12-16(13-19(14)23)15(2)24-21-18-9-5-6-10-20(18)26-22(27-21)25-17-7-3-4-8-17/h5-6,9-13,15,17H,3-4,7-8H2,1-2H3,(H2,24,25,26,27)
InChIKeyVCGNHZRRFYEPDH-UHFFFAOYSA-N
MW380.92 g/mol
LogP6.12
Rot. Bonds5

About 4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine

4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine (PubChem CID 170029750) has the molecular formula C22H25ClN4 and a molecular weight of 380.92 g/mol. Its IUPAC name is 4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine
PubChem CID170029750
Molecular FormulaC22H25ClN4
Molecular Weight380.92 g/mol
Exact Mass380.18
IUPAC Name4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine
SMILESCc1ccc(C(C)Nc2nc(NC3CCCC3)nc3ccccc23)cc1Cl
InChIInChI=1S/C22H25ClN4/c1-14-11-12-16(13-19(14)23)15(2)24-21-18-9-5-6-10-20(18)26-22(27-21)25-17-7-3-4-8-17/h5-6,9-13,15,17H,3-4,7-8H2,1-2H3,(H2,24,25,26,27)
InChIKeyVCGNHZRRFYEPDH-UHFFFAOYSA-N
XLogP6.12
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-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 4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine?
The IUPAC name of 4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine (CID 170029750) is 4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine?
The canonical SMILES for 4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine is Cc1ccc(C(C)Nc2nc(NC3CCCC3)nc3ccccc23)cc1Cl.
What is the InChIKey of 4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine?
The InChIKey is VCGNHZRRFYEPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4/c1-14-11-12-16(13-19(14)23)15(2)24-21-18-9-5-6-10-20(18)26-22(27-21)25-17-7-3-4-8-17/h5-6,9-13,15,17H,3-4,7-8H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine?
4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine has a molecular weight of 380.92 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3-chloro-4-methylphenyl)ethyl]-2-N-cyclopentylquinazoline-2,4-diamine is sourced from PubChem (CID 170029750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).