N-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine

C19H20N6O2 — CID 140543145

IUPACN-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine
SMILESCN1CCN(Nc2ncc3cc(-c4cccc([N+](=O)[O-])c4)ccc3n2)CC1
InChIInChI=1S/C19H20N6O2/c1-23-7-9-24(10-8-23)22-19-20-13-16-11-15(5-6-18(16)21-19)14-3-2-4-17(12-14)25(26)27/h2-6,11-13H,7-10H2,1H3,(H,20,21,22)
InChIKeyLJBQNKXRNFINFR-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.78
Rot. Bonds4

About N-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine

N-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine (PubChem CID 140543145) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine.

Molecular Properties

Compound NameN-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine
PubChem CID140543145
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC NameN-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine
SMILESCN1CCN(Nc2ncc3cc(-c4cccc([N+](=O)[O-])c4)ccc3n2)CC1
InChIInChI=1S/C19H20N6O2/c1-23-7-9-24(10-8-23)22-19-20-13-16-11-15(5-6-18(16)21-19)14-3-2-4-17(12-14)25(26)27/h2-6,11-13H,7-10H2,1H3,(H,20,21,22)
InChIKeyLJBQNKXRNFINFR-UHFFFAOYSA-N
XLogP2.78
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.78
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-(3-ethoxyphenyl)-N-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 140543218
N-(4-methylpiperazin-1-yl)-6-(5-phenylthiophen-2-yl)quinazolin-2-amine
CID 140543118
N,N-dimethyl-3-[2-[(4-methylpiperazin-1-yl)amino]quinazolin-6-yl]benzamide
CID 140543104
[4-[2-[(4-methylpiperazin-1-yl)amino]quinazolin-6-yl]phenyl]methanol
CID 140543179
N-(4-methylpiperazin-1-yl)-6-(4-propan-2-yloxyphenyl)quinazolin-2-amine
CID 140543194
N-(4-methylpiperazin-1-yl)-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-2-amine
CID 140543146
N-(4-methylpiperazin-1-yl)-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]quinazolin-2-amine
CID 140543119
4-[7-(3-nitrophenyl)quinoxalin-2-yl]morpholine
CID 51042260
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
N-(4-methylpiperazin-1-yl)-1,2,4-benzotriazin-3-amine
CID 103204435
1,4-dimethyl-2-(3-nitrophenyl)imidazole
CID 174565698

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine?
The IUPAC name of N-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine (CID 140543145) is N-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine.
What is the SMILES notation for N-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine?
The canonical SMILES for N-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine is CN1CCN(Nc2ncc3cc(-c4cccc([N+](=O)[O-])c4)ccc3n2)CC1.
What is the InChIKey of N-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine?
The InChIKey is LJBQNKXRNFINFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-23-7-9-24(10-8-23)22-19-20-13-16-11-15(5-6-18(16)21-19)14-3-2-4-17(12-14)25(26)27/h2-6,11-13H,7-10H2,1H3,(H,20,21,22).
What are the key properties of N-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine?
N-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine has a molecular weight of 364.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-1-yl)-6-(3-nitrophenyl)quinazolin-2-amine is sourced from PubChem (CID 140543145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).