N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine

C20H22N6O2 — CID 141449332

IUPACN-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine
SMILESCc1ccccc1Nc1ncnc2cc(N3CCN(C)CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C20H22N6O2/c1-14-5-3-4-6-16(14)23-20-15-11-19(26(27)28)18(12-17(15)21-13-22-20)25-9-7-24(2)8-10-25/h3-6,11-13H,7-10H2,1-2H3,(H,21,22,23)
InChIKeyFXMXWPRXZKBXEU-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.34
Rot. Bonds4

About N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine

N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine (PubChem CID 141449332) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine
PubChem CID141449332
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC NameN-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine
SMILESCc1ccccc1Nc1ncnc2cc(N3CCN(C)CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C20H22N6O2/c1-14-5-3-4-6-16(14)23-20-15-11-19(26(27)28)18(12-17(15)21-13-22-20)25-9-7-24(2)8-10-25/h3-6,11-13H,7-10H2,1-2H3,(H,21,22,23)
InChIKeyFXMXWPRXZKBXEU-UHFFFAOYSA-N
XLogP3.34
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.34
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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Related Compounds

6,7-dimethyl-N-(2-methylphenyl)quinazolin-4-amine
CID 18685587
N-(2,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23485641
N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine
CID 11728952
2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 23490235
7-methyl-6-nitro-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 167668769
7-N-ethyl-6-nitro-4-N-[(2-piperidin-1-ylphenyl)methyl]quinazoline-4,7-diamine
CID 23293097
7-N-ethyl-6-nitro-4-N-phenylquinazoline-4,7-diamine
CID 22921757
6-(3,5-dimethylpyrazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532016
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490858
N-[3-(2-fluorophenyl)propyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine
CID 70102462
7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268162
6-(4-methylpiperazin-1-yl)-N-phenylquinazolin-4-amine
CID 132609713

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine?
The IUPAC name of N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine (CID 141449332) is N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine?
The canonical SMILES for N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine is Cc1ccccc1Nc1ncnc2cc(N3CCN(C)CC3)c([N+](=O)[O-])cc12.
What is the InChIKey of N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine?
The InChIKey is FXMXWPRXZKBXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-14-5-3-4-6-16(14)23-20-15-11-19(26(27)28)18(12-17(15)21-13-22-20)25-9-7-24(2)8-10-25/h3-6,11-13H,7-10H2,1-2H3,(H,21,22,23).
What are the key properties of N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine?
N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine has a molecular weight of 378.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine is sourced from PubChem (CID 141449332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).