6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine

C21H23ClN6O2 — CID 45379921

IUPAC6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine
SMILESCN1CCN(c2nc(NCCc3ccc([N+](=O)[O-])cc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H23ClN6O2/c1-26-10-12-27(13-11-26)21-24-19-7-4-16(22)14-18(19)20(25-21)23-9-8-15-2-5-17(6-3-15)28(29)30/h2-7,14H,8-13H2,1H3,(H,23,24,25)
InChIKeyNIVXGELVJXSEMX-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.60
Rot. Bonds6

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

6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine (PubChem CID 45379921) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine
PubChem CID45379921
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine
SMILESCN1CCN(c2nc(NCCc3ccc([N+](=O)[O-])cc3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C21H23ClN6O2/c1-26-10-12-27(13-11-26)21-24-19-7-4-16(22)14-18(19)20(25-21)23-9-8-15-2-5-17(6-3-15)28(29)30/h2-7,14H,8-13H2,1H3,(H,23,24,25)
InChIKeyNIVXGELVJXSEMX-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 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine?
The IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine (CID 45379921) is 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine?
The canonical SMILES for 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine is CN1CCN(c2nc(NCCc3ccc([N+](=O)[O-])cc3)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine?
The InChIKey is NIVXGELVJXSEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-26-10-12-27(13-11-26)21-24-19-7-4-16(22)14-18(19)20(25-21)23-9-8-15-2-5-17(6-3-15)28(29)30/h2-7,14H,8-13H2,1H3,(H,23,24,25).
What are the key properties of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine?
6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-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 6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 45379921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).