2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one

C17H23ClN2O — CID 90250811

IUPAC2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one
SMILESCc1ccc(Cl)c2c(=O)n(C(C)(C)C)c(C(C)(C)C)nc12
InChIInChI=1S/C17H23ClN2O/c1-10-8-9-11(18)12-13(10)19-15(16(2,3)4)20(14(12)21)17(5,6)7/h8-9H,1-7H3
InChIKeyKZRMARJXWWLCOV-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.41
Rot. Bonds

About 2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one

2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one (PubChem CID 90250811) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one.

Molecular Properties

Compound Name2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one
PubChem CID90250811
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one
SMILESCc1ccc(Cl)c2c(=O)n(C(C)(C)C)c(C(C)(C)C)nc12
InChIInChI=1S/C17H23ClN2O/c1-10-8-9-11(18)12-13(10)19-15(16(2,3)4)20(14(12)21)17(5,6)7/h8-9H,1-7H3
InChIKeyKZRMARJXWWLCOV-UHFFFAOYSA-N
XLogP4.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one?
The IUPAC name of 2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one (CID 90250811) is 2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one.
What is the SMILES notation for 2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one?
The canonical SMILES for 2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one is Cc1ccc(Cl)c2c(=O)n(C(C)(C)C)c(C(C)(C)C)nc12.
What is the InChIKey of 2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one?
The InChIKey is KZRMARJXWWLCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-10-8-9-11(18)12-13(10)19-15(16(2,3)4)20(14(12)21)17(5,6)7/h8-9H,1-7H3.
What are the key properties of 2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one?
2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one has a molecular weight of 306.84 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-5-chloro-8-methylquinazolin-4-one is sourced from PubChem (CID 90250811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).