7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one

C15H17BrClN3O — CID 58574145

IUPAC7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccc(Br)cc2nc(CCl)n1CC1CCCCN1
InChIInChI=1S/C15H17BrClN3O/c16-10-4-5-12-13(7-10)19-14(8-17)20(15(12)21)9-11-3-1-2-6-18-11/h4-5,7,11,18H,1-3,6,8-9H2
InChIKeyQADHKZGCSQOMEY-UHFFFAOYSA-N
MW370.68 g/mol
LogP3.04
Rot. Bonds3

About 7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one

7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one (PubChem CID 58574145) has the molecular formula C15H17BrClN3O and a molecular weight of 370.68 g/mol. Its IUPAC name is 7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one
PubChem CID58574145
Molecular FormulaC15H17BrClN3O
Molecular Weight370.68 g/mol
Exact Mass369.02
IUPAC Name7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccc(Br)cc2nc(CCl)n1CC1CCCCN1
InChIInChI=1S/C15H17BrClN3O/c16-10-4-5-12-13(7-10)19-14(8-17)20(15(12)21)9-11-3-1-2-6-18-11/h4-5,7,11,18H,1-3,6,8-9H2
InChIKeyQADHKZGCSQOMEY-UHFFFAOYSA-N
XLogP3.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.68
LogP ≤ 53.04
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 7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one (CID 58574145) is 7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one is O=c1c2ccc(Br)cc2nc(CCl)n1CC1CCCCN1.
What is the InChIKey of 7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one?
The InChIKey is QADHKZGCSQOMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClN3O/c16-10-4-5-12-13(7-10)19-14(8-17)20(15(12)21)9-11-3-1-2-6-18-11/h4-5,7,11,18H,1-3,6,8-9H2.
What are the key properties of 7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one?
7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one has a molecular weight of 370.68 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(chloromethyl)-3-(piperidin-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 58574145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).