4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline

C19H19N5O2 — CID 949366

IUPAC4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline
SMILESCN1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)CC1
InChIInChI=1S/C19H19N5O2/c1-22-9-11-23(12-10-22)19-16-7-2-3-8-17(16)20-18(21-19)14-5-4-6-15(13-14)24(25)26/h2-8,13H,9-12H2,1H3
InChIKeyIEIJJYXPXGFJHX-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.96
Rot. Bonds3

About 4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline

4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline (PubChem CID 949366) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline
PubChem CID949366
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline
SMILESCN1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)CC1
InChIInChI=1S/C19H19N5O2/c1-22-9-11-23(12-10-22)19-16-7-2-3-8-17(16)20-18(21-19)14-5-4-6-15(13-14)24(25)26/h2-8,13H,9-12H2,1H3
InChIKeyIEIJJYXPXGFJHX-UHFFFAOYSA-N
XLogP2.96
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline (CID 949366) is 4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline is CN1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline?
The InChIKey is IEIJJYXPXGFJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-22-9-11-23(12-10-22)19-16-7-2-3-8-17(16)20-18(21-19)14-5-4-6-15(13-14)24(25)26/h2-8,13H,9-12H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline?
4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline has a molecular weight of 349.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline is sourced from PubChem (CID 949366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).