N-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine

C21H19ClFN5O2 — CID 19077509

IUPACN-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1
InChIInChI=1S/C21H19ClFN5O2/c1-29-19-11-18-15(10-20(19)30-8-2-6-28-7-5-24-13-28)21(26-12-25-18)27-14-3-4-17(23)16(22)9-14/h3-5,7,9-13H,2,6,8H2,1H3,(H,25,26,27)
InChIKeyMEDBJFRRWZWOFV-UHFFFAOYSA-N
MW427.87 g/mol
LogP4.84
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine (PubChem CID 19077509) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine
PubChem CID19077509
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1
InChIInChI=1S/C21H19ClFN5O2/c1-29-19-11-18-15(10-20(19)30-8-2-6-28-7-5-24-13-28)21(26-12-25-18)27-14-3-4-17(23)16(22)9-14/h3-5,7,9-13H,2,6,8H2,1H3,(H,25,26,27)
InChIKeyMEDBJFRRWZWOFV-UHFFFAOYSA-N
XLogP4.84
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine (CID 19077509) is N-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine?
The InChIKey is MEDBJFRRWZWOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c1-29-19-11-18-15(10-20(19)30-8-2-6-28-7-5-24-13-28)21(26-12-25-18)27-14-3-4-17(23)16(22)9-14/h3-5,7,9-13H,2,6,8H2,1H3,(H,25,26,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine has a molecular weight of 427.87 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(3-imidazol-1-ylpropoxy)-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 19077509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).