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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Related Compounds

4-(8-methyl-4-oxoquinazolin-3-yl)-N-pyridin-2-ylbutanamide
CID 17392331
3-(2-fluoroethyl)-8-methylquinazolin-4-one
CID 71007475
3-(2-aminoethyl)-8-methylquinazolin-4-one
CID 82506522
diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate
CID 33254183
3-(4-amino-4-methylpentyl)-8-methylquinazolin-4-one
CID 71007382
N-(3-chloro-2-fluorophenyl)-4-(8-methyl-4-oxoquinazolin-3-yl)butanamide
CID 35860309
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-8-methylquinazolin-4-one
CID 18132606
N-(1-acetylpiperidin-4-yl)-4-(8-methyl-4-oxoquinazolin-3-yl)butanamide
CID 47015246
N-ethyl-3-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-methylphenyl)propanamide
CID 46550537
4-[methyl-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid
CID 119137222
N-[1-(4-fluorophenyl)ethyl]-N-methyl-4-(8-methyl-4-oxoquinazolin-3-yl)butanamide
CID 18121933
N-methyl-4-(8-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylphenoxy)ethyl]butanamide
CID 31949527

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).