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

C10H12N2O4 — CID 91019702

IUPAC3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
SMILESO=C(O)c1nc2n(c(=O)c1O)CCCCC2
InChIInChI=1S/C10H12N2O4/c13-8-7(10(15)16)11-6-4-2-1-3-5-12(6)9(8)14/h13H,1-5H2,(H,15,16)
InChIKeyHJMQCCVBGXDOIS-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.37
Rot. Bonds1

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

3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid (PubChem CID 91019702) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
PubChem CID91019702
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
SMILESO=C(O)c1nc2n(c(=O)c1O)CCCCC2
InChIInChI=1S/C10H12N2O4/c13-8-7(10(15)16)11-6-4-2-1-3-5-12(6)9(8)14/h13H,1-5H2,(H,15,16)
InChIKeyHJMQCCVBGXDOIS-UHFFFAOYSA-N
XLogP0.37
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

5-Hydroxy-1-methyl-6-oxo-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 162657086
Methyl 3-hydroxy-4-oxo-4,6,7,8,9,10-hexahydropyrimido[1,2-a]azepine-2-carboxylate
CID 54723680
sodium 3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 58900459
prop-2-enyl 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 67149117
3-Hydroxy-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylic acid
CID 67318518
3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
CID 69001521
10-amino-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 69555808
3-hydroxy-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-2-carboxylic acid
CID 91047728
3-Hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxylic acid
CID 91534976
4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 152560099
methyl 10-(dimethylamino)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 54709846
3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid
CID 58900460

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?
The IUPAC name of 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid (CID 91019702) is 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid is O=C(O)c1nc2n(c(=O)c1O)CCCCC2.
What is the InChIKey of 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?
The InChIKey is HJMQCCVBGXDOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c13-8-7(10(15)16)11-6-4-2-1-3-5-12(6)9(8)14/h13H,1-5H2,(H,15,16).
What are the key properties of 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid?
3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylic acid is sourced from PubChem (CID 91019702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).