N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine

C24H24ClFN6O4 — CID 118721146

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C24H24ClFN6O4/c1-35-21-14-20-17(23(29-15-28-20)30-16-6-7-19(26)18(25)12-16)13-22(21)36-11-5-3-2-4-9-31-10-8-27-24(31)32(33)34/h6-8,10,12-15H,2-5,9,11H2,1H3,(H,28,29,30)
InChIKeyYAPKZXYUODCTSV-UHFFFAOYSA-N
MW514.95 g/mol
LogP5.92
Rot. Bonds12

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine (PubChem CID 118721146) has the molecular formula C24H24ClFN6O4 and a molecular weight of 514.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine
PubChem CID118721146
Molecular FormulaC24H24ClFN6O4
Molecular Weight514.95 g/mol
Exact Mass514.15
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C24H24ClFN6O4/c1-35-21-14-20-17(23(29-15-28-20)30-16-6-7-19(26)18(25)12-16)13-22(21)36-11-5-3-2-4-9-31-10-8-27-24(31)32(33)34/h6-8,10,12-15H,2-5,9,11H2,1H3,(H,28,29,30)
InChIKeyYAPKZXYUODCTSV-UHFFFAOYSA-N
XLogP5.92
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine (CID 118721146) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine?
The InChIKey is YAPKZXYUODCTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O4/c1-35-21-14-20-17(23(29-15-28-20)30-16-6-7-19(26)18(25)12-16)13-22(21)36-11-5-3-2-4-9-31-10-8-27-24(31)32(33)34/h6-8,10,12-15H,2-5,9,11H2,1H3,(H,28,29,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine has a molecular weight of 514.95 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[6-(2-nitroimidazol-1-yl)hexoxy]quinazolin-4-amine is sourced from PubChem (CID 118721146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).