2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine

C17H15ClFN3O — CID 68519576

IUPAC2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine
SMILESCCOc1ccc(Nc2nc(CCl)nc3ccccc23)c(F)c1
InChIInChI=1S/C17H15ClFN3O/c1-2-23-11-7-8-15(13(19)9-11)21-17-12-5-3-4-6-14(12)20-16(10-18)22-17/h3-9H,2,10H2,1H3,(H,20,21,22)
InChIKeyAOURDEKSEJHQJZ-UHFFFAOYSA-N
MW331.78 g/mol
LogP4.65
Rot. Bonds5

About 2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine

2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine (PubChem CID 68519576) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine
PubChem CID68519576
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC Name2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine
SMILESCCOc1ccc(Nc2nc(CCl)nc3ccccc23)c(F)c1
InChIInChI=1S/C17H15ClFN3O/c1-2-23-11-7-8-15(13(19)9-11)21-17-12-5-3-4-6-14(12)20-16(10-18)22-17/h3-9H,2,10H2,1H3,(H,20,21,22)
InChIKeyAOURDEKSEJHQJZ-UHFFFAOYSA-N
XLogP4.65
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine?
The IUPAC name of 2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine (CID 68519576) is 2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine.
What is the SMILES notation for 2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine?
The canonical SMILES for 2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine is CCOc1ccc(Nc2nc(CCl)nc3ccccc23)c(F)c1.
What is the InChIKey of 2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine?
The InChIKey is AOURDEKSEJHQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c1-2-23-11-7-8-15(13(19)9-11)21-17-12-5-3-4-6-14(12)20-16(10-18)22-17/h3-9H,2,10H2,1H3,(H,20,21,22).
What are the key properties of 2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine?
2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine has a molecular weight of 331.78 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(4-ethoxy-2-fluorophenyl)quinazolin-4-amine is sourced from PubChem (CID 68519576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).