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

C22H20ClFN6O4 — CID 118724341

IUPACN-(3-chloro-4-fluorophenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C22H20ClFN6O4/c1-33-19-11-15-18(26-13-27-21(15)28-14-4-5-17(24)16(23)10-14)12-20(19)34-9-3-2-7-29-8-6-25-22(29)30(31)32/h4-6,8,10-13H,2-3,7,9H2,1H3,(H,26,27,28)
InChIKeyAQXXXWZJCCNLLD-UHFFFAOYSA-N
MW486.89 g/mol
LogP5.14
Rot. Bonds10

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

N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine (PubChem CID 118724341) has the molecular formula C22H20ClFN6O4 and a molecular weight of 486.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine
PubChem CID118724341
Molecular FormulaC22H20ClFN6O4
Molecular Weight486.89 g/mol
Exact Mass486.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C22H20ClFN6O4/c1-33-19-11-15-18(26-13-27-21(15)28-14-4-5-17(24)16(23)10-14)12-20(19)34-9-3-2-7-29-8-6-25-22(29)30(31)32/h4-6,8,10-13H,2-3,7,9H2,1H3,(H,26,27,28)
InChIKeyAQXXXWZJCCNLLD-UHFFFAOYSA-N
XLogP5.14
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.89
LogP ≤ 55.14
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-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine (CID 118724341) is N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine?
The InChIKey is AQXXXWZJCCNLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O4/c1-33-19-11-15-18(26-13-27-21(15)28-14-4-5-17(24)16(23)10-14)12-20(19)34-9-3-2-7-29-8-6-25-22(29)30(31)32/h4-6,8,10-13H,2-3,7,9H2,1H3,(H,26,27,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine has a molecular weight of 486.89 g/mol, XLogP of 5.14, 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)-6-methoxy-7-[4-(2-nitroimidazol-1-yl)butoxy]quinazolin-4-amine is sourced from PubChem (CID 118724341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).