6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine

C16H15N5O4 — CID 57328727

IUPAC6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine
SMILESCOc1cc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N)c2cc1OC
InChIInChI=1S/C16H15N5O4/c1-24-13-7-11-12(8-14(13)25-2)19-16(20-15(11)17)18-9-3-5-10(6-4-9)21(22)23/h3-8H,1-2H3,(H3,17,18,19,20)
InChIKeyORYYJRMHBJFMHX-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.88
Rot. Bonds5

About 6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine

6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine (PubChem CID 57328727) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine
PubChem CID57328727
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine
SMILESCOc1cc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N)c2cc1OC
InChIInChI=1S/C16H15N5O4/c1-24-13-7-11-12(8-14(13)25-2)19-16(20-15(11)17)18-9-3-5-10(6-4-9)21(22)23/h3-8H,1-2H3,(H3,17,18,19,20)
InChIKeyORYYJRMHBJFMHX-UHFFFAOYSA-N
XLogP2.88
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
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 6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine?
The IUPAC name of 6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine (CID 57328727) is 6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine?
The canonical SMILES for 6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine is COc1cc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine?
The InChIKey is ORYYJRMHBJFMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-24-13-7-11-12(8-14(13)25-2)19-16(20-15(11)17)18-9-3-5-10(6-4-9)21(22)23/h3-8H,1-2H3,(H3,17,18,19,20).
What are the key properties of 6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine?
6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine has a molecular weight of 341.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 57328727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).