N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine

C21H23ClN6O2 — CID 10025517

IUPACN-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine
SMILESCN1CCN(c2cc3ncnc(NCCc4ccc(Cl)cc4)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H23ClN6O2/c1-26-8-10-27(11-9-26)19-13-18-17(12-20(19)28(29)30)21(25-14-24-18)23-7-6-15-2-4-16(22)5-3-15/h2-5,12-14H,6-11H2,1H3,(H,23,24,25)
InChIKeyZAAADFRBKDKWGO-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.60
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine

N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine (PubChem CID 10025517) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine
PubChem CID10025517
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine
SMILESCN1CCN(c2cc3ncnc(NCCc4ccc(Cl)cc4)c3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H23ClN6O2/c1-26-8-10-27(11-9-26)19-13-18-17(12-20(19)28(29)30)21(25-14-24-18)23-7-6-15-2-4-16(22)5-3-15/h2-5,12-14H,6-11H2,1H3,(H,23,24,25)
InChIKeyZAAADFRBKDKWGO-UHFFFAOYSA-N
XLogP3.60
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine (CID 10025517) is N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine is CN1CCN(c2cc3ncnc(NCCc4ccc(Cl)cc4)c3cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine?
The InChIKey is ZAAADFRBKDKWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-26-8-10-27(11-9-26)19-13-18-17(12-20(19)28(29)30)21(25-14-24-18)23-7-6-15-2-4-16(22)5-3-15/h2-5,12-14H,6-11H2,1H3,(H,23,24,25).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine?
N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine has a molecular weight of 426.91 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine is sourced from PubChem (CID 10025517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).