2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine

C21H17FN4O2 — CID 142902215

IUPAC2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine
SMILESC=C/C=C(\C=C/C)Nc1nc(-c2ccccc2F)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H17FN4O2/c1-3-7-14(8-4-2)23-21-17-13-15(26(27)28)11-12-19(17)24-20(25-21)16-9-5-6-10-18(16)22/h3-13H,1H2,2H3,(H,23,24,25)/b8-4-,14-7+
InChIKeyHMISMABYKIQLDR-PVJUNDMFSA-N
MW376.39 g/mol
LogP5.40
Rot. Bonds6

About 2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine

2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine (PubChem CID 142902215) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine.

Molecular Properties

Compound Name2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine
PubChem CID142902215
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine
SMILESC=C/C=C(\C=C/C)Nc1nc(-c2ccccc2F)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C21H17FN4O2/c1-3-7-14(8-4-2)23-21-17-13-15(26(27)28)11-12-19(17)24-20(25-21)16-9-5-6-10-18(16)22/h3-13H,1H2,2H3,(H,23,24,25)/b8-4-,14-7+
InChIKeyHMISMABYKIQLDR-PVJUNDMFSA-N
XLogP5.40
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.39
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine?
The IUPAC name of 2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine (CID 142902215) is 2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine.
What is the SMILES notation for 2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine?
The canonical SMILES for 2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine is C=C/C=C(\C=C/C)Nc1nc(-c2ccccc2F)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine?
The InChIKey is HMISMABYKIQLDR-PVJUNDMFSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-3-7-14(8-4-2)23-21-17-13-15(26(27)28)11-12-19(17)24-20(25-21)16-9-5-6-10-18(16)22/h3-13H,1H2,2H3,(H,23,24,25)/b8-4-,14-7+.
What are the key properties of 2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine?
2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine has a molecular weight of 376.39 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 142902215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).