4-(8-methyl-4-oxoquinazolin-3-yl)butanoate

C13H13N2O3- — CID 9167242

IUPAC4-(8-methyl-4-oxoquinazolin-3-yl)butanoate
SMILESCc1cccc2c(=O)n(CCCC(=O)[O-])cnc12
InChIInChI=1S/C13H14N2O3/c1-9-4-2-5-10-12(9)14-8-15(13(10)18)7-3-6-11(16)17/h2,4-5,8H,3,6-7H2,1H3,(H,16,17)/p-1
InChIKeyCCBNXKHQIYFBSE-UHFFFAOYSA-M
MW245.26 g/mol
LogP0.24
Rot. Bonds4

About 4-(8-methyl-4-oxoquinazolin-3-yl)butanoate

4-(8-methyl-4-oxoquinazolin-3-yl)butanoate (PubChem CID 9167242) has the molecular formula C13H13N2O3- and a molecular weight of 245.26 g/mol. Its IUPAC name is 4-(8-methyl-4-oxoquinazolin-3-yl)butanoate.

Molecular Properties

Compound Name4-(8-methyl-4-oxoquinazolin-3-yl)butanoate
PubChem CID9167242
Molecular FormulaC13H13N2O3-
Molecular Weight245.26 g/mol
Exact Mass245.09
IUPAC Name4-(8-methyl-4-oxoquinazolin-3-yl)butanoate
SMILESCc1cccc2c(=O)n(CCCC(=O)[O-])cnc12
InChIInChI=1S/C13H14N2O3/c1-9-4-2-5-10-12(9)14-8-15(13(10)18)7-3-6-11(16)17/h2,4-5,8H,3,6-7H2,1H3,(H,16,17)/p-1
InChIKeyCCBNXKHQIYFBSE-UHFFFAOYSA-M
XLogP0.24
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-4-oxoquinazolin-3-yl)butanoate?
The IUPAC name of 4-(8-methyl-4-oxoquinazolin-3-yl)butanoate (CID 9167242) is 4-(8-methyl-4-oxoquinazolin-3-yl)butanoate.
What is the SMILES notation for 4-(8-methyl-4-oxoquinazolin-3-yl)butanoate?
The canonical SMILES for 4-(8-methyl-4-oxoquinazolin-3-yl)butanoate is Cc1cccc2c(=O)n(CCCC(=O)[O-])cnc12.
What is the InChIKey of 4-(8-methyl-4-oxoquinazolin-3-yl)butanoate?
The InChIKey is CCBNXKHQIYFBSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N2O3/c1-9-4-2-5-10-12(9)14-8-15(13(10)18)7-3-6-11(16)17/h2,4-5,8H,3,6-7H2,1H3,(H,16,17)/p-1.
What are the key properties of 4-(8-methyl-4-oxoquinazolin-3-yl)butanoate?
4-(8-methyl-4-oxoquinazolin-3-yl)butanoate has a molecular weight of 245.26 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-4-oxoquinazolin-3-yl)butanoate is sourced from PubChem (CID 9167242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).