N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

C20H23ClN6 — CID 25178341

IUPACN-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCN1CCN(c2nc(NCc3ccc(N)cc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C20H23ClN6/c1-26-8-10-27(11-9-26)20-24-18-7-4-15(21)12-17(18)19(25-20)23-13-14-2-5-16(22)6-3-14/h2-7,12H,8-11,13,22H2,1H3,(H,23,24,25)
InChIKeyYTLUXTFQLXDBJU-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.23
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 25178341) has the molecular formula C20H23ClN6 and a molecular weight of 382.90 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
PubChem CID25178341
Molecular FormulaC20H23ClN6
Molecular Weight382.90 g/mol
Exact Mass382.17
IUPAC NameN-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCN1CCN(c2nc(NCc3ccc(N)cc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C20H23ClN6/c1-26-8-10-27(11-9-26)20-24-18-7-4-15(21)12-17(18)19(25-20)23-13-14-2-5-16(22)6-3-14/h2-7,12H,8-11,13,22H2,1H3,(H,23,24,25)
InChIKeyYTLUXTFQLXDBJU-UHFFFAOYSA-N
XLogP3.23
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine 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-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (CID 25178341) is N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is CN1CCN(c2nc(NCc3ccc(N)cc3)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is YTLUXTFQLXDBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6/c1-26-8-10-27(11-9-26)20-24-18-7-4-15(21)12-17(18)19(25-20)23-13-14-2-5-16(22)6-3-14/h2-7,12H,8-11,13,22H2,1H3,(H,23,24,25).
What are the key properties of N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 382.90 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 25178341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).