2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline

C17H19N7O2 — CID 102057130

IUPAC2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline
SMILESCN1CCN(c2nc(-c3ncc([N+](=O)[O-])n3C)nc3ccccc23)CC1
InChIInChI=1S/C17H19N7O2/c1-21-7-9-23(10-8-21)16-12-5-3-4-6-13(12)19-15(20-16)17-18-11-14(22(17)2)24(25)26/h3-6,11H,7-10H2,1-2H3
InChIKeyVXMWVRNFHVEABF-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.69
Rot. Bonds3

About 2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline

2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline (PubChem CID 102057130) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline.

Molecular Properties

Compound Name2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline
PubChem CID102057130
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline
SMILESCN1CCN(c2nc(-c3ncc([N+](=O)[O-])n3C)nc3ccccc23)CC1
InChIInChI=1S/C17H19N7O2/c1-21-7-9-23(10-8-21)16-12-5-3-4-6-13(12)19-15(20-16)17-18-11-14(22(17)2)24(25)26/h3-6,11H,7-10H2,1-2H3
InChIKeyVXMWVRNFHVEABF-UHFFFAOYSA-N
XLogP1.69
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline?
The IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline (CID 102057130) is 2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline.
What is the SMILES notation for 2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline?
The canonical SMILES for 2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline is CN1CCN(c2nc(-c3ncc([N+](=O)[O-])n3C)nc3ccccc23)CC1.
What is the InChIKey of 2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline?
The InChIKey is VXMWVRNFHVEABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-21-7-9-23(10-8-21)16-12-5-3-4-6-13(12)19-15(20-16)17-18-11-14(22(17)2)24(25)26/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline?
2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline has a molecular weight of 353.39 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-nitroimidazol-2-yl)-4-(4-methylpiperazin-1-yl)quinazoline is sourced from PubChem (CID 102057130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).