6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine

C17H17N5O4 — CID 71682985

IUPAC6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine
SMILESCOc1cc2nc(CNc3ccc([N+](=O)[O-])cc3)nc(N)c2cc1OC
InChIInChI=1S/C17H17N5O4/c1-25-14-7-12-13(8-15(14)26-2)20-16(21-17(12)18)9-19-10-3-5-11(6-4-10)22(23)24/h3-8,19H,9H2,1-2H3,(H2,18,20,21)
InChIKeyDCTFPOMVQXIURO-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.75
Rot. Bonds6

About 6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine

6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine (PubChem CID 71682985) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine
PubChem CID71682985
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine
SMILESCOc1cc2nc(CNc3ccc([N+](=O)[O-])cc3)nc(N)c2cc1OC
InChIInChI=1S/C17H17N5O4/c1-25-14-7-12-13(8-15(14)26-2)20-16(21-17(12)18)9-19-10-3-5-11(6-4-10)22(23)24/h3-8,19H,9H2,1-2H3,(H2,18,20,21)
InChIKeyDCTFPOMVQXIURO-UHFFFAOYSA-N
XLogP2.75
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.75
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-[(4-nitroanilino)methyl]quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine (CID 71682985) is 6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine is COc1cc2nc(CNc3ccc([N+](=O)[O-])cc3)nc(N)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine?
The InChIKey is DCTFPOMVQXIURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-25-14-7-12-13(8-15(14)26-2)20-16(21-17(12)18)9-19-10-3-5-11(6-4-10)22(23)24/h3-8,19H,9H2,1-2H3,(H2,18,20,21).
What are the key properties of 6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine?
6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine has a molecular weight of 355.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[(4-nitroanilino)methyl]quinazolin-4-amine is sourced from PubChem (CID 71682985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).