N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine

C23H22ClFN6O4 — CID 118721158

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C23H22ClFN6O4/c1-14-26-12-22(31(32)33)30(14)7-3-4-8-35-21-10-16-19(11-20(21)34-2)27-13-28-23(16)29-15-5-6-18(25)17(24)9-15/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,27,28,29)
InChIKeyDYIICXFXKBQODD-UHFFFAOYSA-N
MW500.92 g/mol
LogP5.45
Rot. Bonds10

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine (PubChem CID 118721158) has the molecular formula C23H22ClFN6O4 and a molecular weight of 500.92 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine
PubChem CID118721158
Molecular FormulaC23H22ClFN6O4
Molecular Weight500.92 g/mol
Exact Mass500.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C23H22ClFN6O4/c1-14-26-12-22(31(32)33)30(14)7-3-4-8-35-21-10-16-19(11-20(21)34-2)27-13-28-23(16)29-15-5-6-18(25)17(24)9-15/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,27,28,29)
InChIKeyDYIICXFXKBQODD-UHFFFAOYSA-N
XLogP5.45
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.92
LogP ≤ 55.45
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-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine (CID 118721158) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine?
The InChIKey is DYIICXFXKBQODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O4/c1-14-26-12-22(31(32)33)30(14)7-3-4-8-35-21-10-16-19(11-20(21)34-2)27-13-28-23(16)29-15-5-6-18(25)17(24)9-15/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,27,28,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine has a molecular weight of 500.92 g/mol, XLogP of 5.45, 10 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-[4-(2-methyl-5-nitroimidazol-1-yl)butoxy]quinazolin-4-amine is sourced from PubChem (CID 118721158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).