N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine

C17H17FN4O4 — CID 70870272

IUPACN-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine
SMILESCOc1cc2c(cc1OC)N(C)CN=C2Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H17FN4O4/c1-21-9-19-17(11-7-15(25-2)16(26-3)8-14(11)21)20-13-5-4-10(22(23)24)6-12(13)18/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyBVYDBHMCRAWHIS-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.02
Rot. Bonds4

About N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine

N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine (PubChem CID 70870272) has the molecular formula C17H17FN4O4 and a molecular weight of 360.35 g/mol. Its IUPAC name is N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine.

Molecular Properties

Compound NameN-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine
PubChem CID70870272
Molecular FormulaC17H17FN4O4
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC NameN-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine
SMILESCOc1cc2c(cc1OC)N(C)CN=C2Nc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C17H17FN4O4/c1-21-9-19-17(11-7-15(25-2)16(26-3)8-14(11)21)20-13-5-4-10(22(23)24)6-12(13)18/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyBVYDBHMCRAWHIS-UHFFFAOYSA-N
XLogP3.02
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine?
The IUPAC name of N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine (CID 70870272) is N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine.
What is the SMILES notation for N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine?
The canonical SMILES for N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine is COc1cc2c(cc1OC)N(C)CN=C2Nc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine?
The InChIKey is BVYDBHMCRAWHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4/c1-21-9-19-17(11-7-15(25-2)16(26-3)8-14(11)21)20-13-5-4-10(22(23)24)6-12(13)18/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine?
N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine has a molecular weight of 360.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-nitrophenyl)-6,7-dimethoxy-1-methyl-2H-quinazolin-4-amine is sourced from PubChem (CID 70870272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).