N-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride

C21H24ClN5O2 — CID 2790827

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride
SMILESCN1CCC(N(C)c2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)CC1.Cl
InChIInChI=1S/C21H23N5O2.ClH/c1-24-13-11-16(12-14-24)25(2)21-18-5-3-4-6-19(18)22-20(23-21)15-7-9-17(10-8-15)26(27)28;/h3-10,16H,11-14H2,1-2H3;1H
InChIKeyBVOTXYVNLZCPRI-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.16
Rot. Bonds4

About N-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride

N-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride (PubChem CID 2790827) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride
PubChem CID2790827
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride
SMILESCN1CCC(N(C)c2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)CC1.Cl
InChIInChI=1S/C21H23N5O2.ClH/c1-24-13-11-16(12-14-24)25(2)21-18-5-3-4-6-19(18)22-20(23-21)15-7-9-17(10-8-15)26(27)28;/h3-10,16H,11-14H2,1-2H3;1H
InChIKeyBVOTXYVNLZCPRI-UHFFFAOYSA-N
XLogP4.16
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride 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-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride (CID 2790827) is N-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride is CN1CCC(N(C)c2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)CC1.Cl.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride?
The InChIKey is BVOTXYVNLZCPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.ClH/c1-24-13-11-16(12-14-24)25(2)21-18-5-3-4-6-19(18)22-20(23-21)15-7-9-17(10-8-15)26(27)28;/h3-10,16H,11-14H2,1-2H3;1H.
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride?
N-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride has a molecular weight of 413.91 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-2-(4-nitrophenyl)quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 2790827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).