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

C21H18ClFN6O4 — CID 118724340

IUPACN-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C21H18ClFN6O4/c1-32-18-10-14-17(25-12-26-20(14)27-13-3-4-16(23)15(22)9-13)11-19(18)33-8-2-6-28-7-5-24-21(28)29(30)31/h3-5,7,9-12H,2,6,8H2,1H3,(H,25,26,27)
InChIKeyLHRIOONCESTBQE-UHFFFAOYSA-N
MW472.86 g/mol
LogP4.75
Rot. Bonds9

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

N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine (PubChem CID 118724340) has the molecular formula C21H18ClFN6O4 and a molecular weight of 472.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine
PubChem CID118724340
Molecular FormulaC21H18ClFN6O4
Molecular Weight472.86 g/mol
Exact Mass472.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C21H18ClFN6O4/c1-32-18-10-14-17(25-12-26-20(14)27-13-3-4-16(23)15(22)9-13)11-19(18)33-8-2-6-28-7-5-24-21(28)29(30)31/h3-5,7,9-12H,2,6,8H2,1H3,(H,25,26,27)
InChIKeyLHRIOONCESTBQE-UHFFFAOYSA-N
XLogP4.75
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.86
LogP ≤ 54.75
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)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine (CID 118724340) is N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine?
The InChIKey is LHRIOONCESTBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O4/c1-32-18-10-14-17(25-12-26-20(14)27-13-3-4-16(23)15(22)9-13)11-19(18)33-8-2-6-28-7-5-24-21(28)29(30)31/h3-5,7,9-12H,2,6,8H2,1H3,(H,25,26,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 472.86 g/mol, XLogP of 4.75, 9 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)-6-methoxy-7-[3-(2-nitroimidazol-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 118724340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).