6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine

C17H16N4O5 — CID 24767191

IUPAC6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cccc([N+](=O)[O-])c3)ncnc2c(OC)c1OC
InChIInChI=1S/C17H16N4O5/c1-24-13-8-12-14(16(26-3)15(13)25-2)18-9-19-17(12)20-10-5-4-6-11(7-10)21(22)23/h4-9H,1-3H3,(H,18,19,20)
InChIKeyLAUDUTKNJMRBBO-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.31
Rot. Bonds6

About 6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine

6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine (PubChem CID 24767191) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is 6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
PubChem CID24767191
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
SMILESCOc1cc2c(Nc3cccc([N+](=O)[O-])c3)ncnc2c(OC)c1OC
InChIInChI=1S/C17H16N4O5/c1-24-13-8-12-14(16(26-3)15(13)25-2)18-9-19-17(12)20-10-5-4-6-11(7-10)21(22)23/h4-9H,1-3H3,(H,18,19,20)
InChIKeyLAUDUTKNJMRBBO-UHFFFAOYSA-N
XLogP3.31
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
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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Related Compounds

7,8-dimethoxy-N-(3-nitrophenyl)quinazolin-4-amine
CID 110434476
N-(3-nitrophenyl)quinazolin-4-amine;hydrochloride
CID 2789328
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
4-methoxy-2-(3-nitroanilino)pyridine-3-carbonitrile
CID 1475651
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
N-(4-bromo-2-chlorophenyl)-6,7,8-trimethoxyquinazolin-4-amine
CID 24767185
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526
methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate
CID 110434452
4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23484007
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 22532778
6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106194851
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23495274

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine?
The IUPAC name of 6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine (CID 24767191) is 6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine.
What is the SMILES notation for 6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine?
The canonical SMILES for 6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine is COc1cc2c(Nc3cccc([N+](=O)[O-])c3)ncnc2c(OC)c1OC.
What is the InChIKey of 6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine?
The InChIKey is LAUDUTKNJMRBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c1-24-13-8-12-14(16(26-3)15(13)25-2)18-9-19-17(12)20-10-5-4-6-11(7-10)21(22)23/h4-9H,1-3H3,(H,18,19,20).
What are the key properties of 6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine?
6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine has a molecular weight of 356.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-N-(3-nitrophenyl)quinazolin-4-amine is sourced from PubChem (CID 24767191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).