6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine

C16H14N4O4 — CID 6919145

IUPAC6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2cc1OC
InChIInChI=1S/C16H14N4O4/c1-23-14-7-12-13(8-15(14)24-2)17-9-18-16(12)19-10-4-3-5-11(6-10)20(21)22/h3-9H,1-2H3,(H,17,18,19)
InChIKeyQYXLGBIMSTYMHA-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.30
Rot. Bonds5

About 6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine

6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine (PubChem CID 6919145) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
PubChem CID6919145
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2cc1OC
InChIInChI=1S/C16H14N4O4/c1-23-14-7-12-13(8-15(14)24-2)17-9-18-16(12)19-10-4-3-5-11(6-10)20(21)22/h3-9H,1-2H3,(H,17,18,19)
InChIKeyQYXLGBIMSTYMHA-UHFFFAOYSA-N
XLogP3.30
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine (CID 6919145) is 6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine is COc1cc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine?
The InChIKey is QYXLGBIMSTYMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-23-14-7-12-13(8-15(14)24-2)17-9-18-16(12)19-10-4-3-5-11(6-10)20(21)22/h3-9H,1-2H3,(H,17,18,19).
What are the key properties of 6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine?
6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine has a molecular weight of 326.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine is sourced from PubChem (CID 6919145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).