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

C23H22ClFN6O4 — CID 118721145

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C23H22ClFN6O4/c1-34-20-13-19-16(22(28-14-27-19)29-15-5-6-18(25)17(24)11-15)12-21(20)35-10-4-2-3-8-30-9-7-26-23(30)31(32)33/h5-7,9,11-14H,2-4,8,10H2,1H3,(H,27,28,29)
InChIKeyOTQIVPSVUOXWRB-UHFFFAOYSA-N
MW500.92 g/mol
LogP5.53
Rot. Bonds11

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

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine (PubChem CID 118721145) 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-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine
PubChem CID118721145
Molecular FormulaC23H22ClFN6O4
Molecular Weight500.92 g/mol
Exact Mass500.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C23H22ClFN6O4/c1-34-20-13-19-16(22(28-14-27-19)29-15-5-6-18(25)17(24)11-15)12-21(20)35-10-4-2-3-8-30-9-7-26-23(30)31(32)33/h5-7,9,11-14H,2-4,8,10H2,1H3,(H,27,28,29)
InChIKeyOTQIVPSVUOXWRB-UHFFFAOYSA-N
XLogP5.53
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.92
LogP ≤ 55.53
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-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine (CID 118721145) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine?
The InChIKey is OTQIVPSVUOXWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O4/c1-34-20-13-19-16(22(28-14-27-19)29-15-5-6-18(25)17(24)11-15)12-21(20)35-10-4-2-3-8-30-9-7-26-23(30)31(32)33/h5-7,9,11-14H,2-4,8,10H2,1H3,(H,27,28,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine has a molecular weight of 500.92 g/mol, XLogP of 5.53, 11 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-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine is sourced from PubChem (CID 118721145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).