4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid

C10H12N2O3 — CID 152560099

IUPAC4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
SMILESO=C(O)c1cc(=O)n2c(n1)CCCCC2
InChIInChI=1S/C10H12N2O3/c13-9-6-7(10(14)15)11-8-4-2-1-3-5-12(8)9/h6H,1-5H2,(H,14,15)
InChIKeyYPHOLGHFUAMRNE-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.67
Rot. Bonds1

About 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid

4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid (PubChem CID 152560099) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
PubChem CID152560099
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
SMILESO=C(O)c1cc(=O)n2c(n1)CCCCC2
InChIInChI=1S/C10H12N2O3/c13-9-6-7(10(14)15)11-8-4-2-1-3-5-12(8)9/h6H,1-5H2,(H,14,15)
InChIKeyYPHOLGHFUAMRNE-UHFFFAOYSA-N
XLogP0.67
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylic acid
CID 83878709
3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 91019702
6-Oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxylic acid
CID 123548398
4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylic acid
CID 151512911
4-Oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine-2-carboxylic acid hydrochloride
CID 155167587
6-Methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylic acid
CID 83883659
(Z)-4-(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium-5-yl)-4-oxobut-2-enoic acid
CID 155288057

Frequently Asked Questions

What is the IUPAC name of 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?
The IUPAC name of 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid (CID 152560099) is 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid.
What is the SMILES notation for 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?
The canonical SMILES for 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid is O=C(O)c1cc(=O)n2c(n1)CCCCC2.
What is the InChIKey of 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?
The InChIKey is YPHOLGHFUAMRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c13-9-6-7(10(14)15)11-8-4-2-1-3-5-12(8)9/h6H,1-5H2,(H,14,15).
What are the key properties of 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?
4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid has a molecular weight of 208.22 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid is sourced from PubChem (CID 152560099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).