prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

C13H16N2O4 — CID 67149117

IUPACprop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESC=CCOC(=O)c1nc2n(c(=O)c1O)CCCCC2
InChIInChI=1S/C13H16N2O4/c1-2-8-19-13(18)10-11(16)12(17)15-7-5-3-4-6-9(15)14-10/h2,16H,1,3-8H2
InChIKeyYOIKXFHKFASHMW-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.02
Rot. Bonds3

About prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (PubChem CID 67149117) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
PubChem CID67149117
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameprop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESC=CCOC(=O)c1nc2n(c(=O)c1O)CCCCC2
InChIInChI=1S/C13H16N2O4/c1-2-8-19-13(18)10-11(16)12(17)15-7-5-3-4-6-9(15)14-10/h2,16H,1,3-8H2
InChIKeyYOIKXFHKFASHMW-UHFFFAOYSA-N
XLogP1.02
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate 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 prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The IUPAC name of prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (CID 67149117) is prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.
What is the SMILES notation for prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The canonical SMILES for prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is C=CCOC(=O)c1nc2n(c(=O)c1O)CCCCC2.
What is the InChIKey of prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The InChIKey is YOIKXFHKFASHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-8-19-13(18)10-11(16)12(17)15-7-5-3-4-6-9(15)14-10/h2,16H,1,3-8H2.
What are the key properties of prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 67149117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).