2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline

C17H17ClN2O — CID 175305189

IUPAC2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline
SMILESCCOc1ccc(N2Cc3ccccc3N=C2CCl)cc1
InChIInChI=1S/C17H17ClN2O/c1-2-21-15-9-7-14(8-10-15)20-12-13-5-3-4-6-16(13)19-17(20)11-18/h3-10H,2,11-12H2,1H3
InChIKeyPEANCWOZWMDOPS-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.37
Rot. Bonds4

About 2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline

2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline (PubChem CID 175305189) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline.

Molecular Properties

Compound Name2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline
PubChem CID175305189
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline
SMILESCCOc1ccc(N2Cc3ccccc3N=C2CCl)cc1
InChIInChI=1S/C17H17ClN2O/c1-2-21-15-9-7-14(8-10-15)20-12-13-5-3-4-6-16(13)19-17(20)11-18/h3-10H,2,11-12H2,1H3
InChIKeyPEANCWOZWMDOPS-UHFFFAOYSA-N
XLogP4.37
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-(4-ethoxyphenyl)-4H-quinazoline?
The IUPAC name of 2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline (CID 175305189) is 2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline.
What is the SMILES notation for 2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline?
The canonical SMILES for 2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline is CCOc1ccc(N2Cc3ccccc3N=C2CCl)cc1.
What is the InChIKey of 2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline?
The InChIKey is PEANCWOZWMDOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-2-21-15-9-7-14(8-10-15)20-12-13-5-3-4-6-16(13)19-17(20)11-18/h3-10H,2,11-12H2,1H3.
What are the key properties of 2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline?
2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline has a molecular weight of 300.79 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(4-ethoxyphenyl)-4H-quinazoline is sourced from PubChem (CID 175305189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).