butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate

C14H15ClN2O3 — CID 78791515

IUPACbutyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate
SMILESCCCCOC(=O)Cn1cnc2ccc(Cl)cc2c1=O
InChIInChI=1S/C14H15ClN2O3/c1-2-3-6-20-13(18)8-17-9-16-12-5-4-10(15)7-11(12)14(17)19/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyDIHMGVSHWTWJRD-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.39
Rot. Bonds5

About butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate

butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate (PubChem CID 78791515) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate
PubChem CID78791515
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Namebutyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate
SMILESCCCCOC(=O)Cn1cnc2ccc(Cl)cc2c1=O
InChIInChI=1S/C14H15ClN2O3/c1-2-3-6-20-13(18)8-17-9-16-12-5-4-10(15)7-11(12)14(17)19/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyDIHMGVSHWTWJRD-UHFFFAOYSA-N
XLogP2.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate?
The IUPAC name of butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate (CID 78791515) is butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate is CCCCOC(=O)Cn1cnc2ccc(Cl)cc2c1=O.
What is the InChIKey of butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate?
The InChIKey is DIHMGVSHWTWJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-2-3-6-20-13(18)8-17-9-16-12-5-4-10(15)7-11(12)14(17)19/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate?
butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate has a molecular weight of 294.74 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 78791515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).