2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid

C10H12N2O4 — CID 83862879

IUPAC2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid
SMILESO=C(O)Cc1nc(=O)[nH]c2c1CCOCC2
InChIInChI=1S/C10H12N2O4/c13-9(14)5-8-6-1-3-16-4-2-7(6)11-10(15)12-8/h1-5H2,(H,13,14)(H,11,12,15)
InChIKeyXERIVGRGVIXNKX-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.49
Rot. Bonds2

About 2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid

2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid (PubChem CID 83862879) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid
PubChem CID83862879
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid
SMILESO=C(O)Cc1nc(=O)[nH]c2c1CCOCC2
InChIInChI=1S/C10H12N2O4/c13-9(14)5-8-6-1-3-16-4-2-7(6)11-10(15)12-8/h1-5H2,(H,13,14)(H,11,12,15)
InChIKeyXERIVGRGVIXNKX-UHFFFAOYSA-N
XLogP-0.49
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-oxo-5,7-dihydro-1H-furo[3,4-d]pyrimidin-4-yl)acetic acid
CID 82399861
2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carboxylic acid
CID 83862867
2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde
CID 83862991
2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid
CID 83862857
2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid
CID 136699527
2-(2-sulfanylidene-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-yl)acetic acid
CID 83871683
2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid
CID 83859012
2-[4-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)oxy]phenyl]acetic acid
CID 129191256
4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-1H-quinazolin-2-one
CID 7185506
4-[(1S)-1-aminoethyl]-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one
CID 83859004
4-(methylaminomethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-one
CID 83846400
2-(7-methyl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)acetic acid
CID 83871520

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid?
The IUPAC name of 2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid (CID 83862879) is 2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid?
The canonical SMILES for 2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid is O=C(O)Cc1nc(=O)[nH]c2c1CCOCC2.
What is the InChIKey of 2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid?
The InChIKey is XERIVGRGVIXNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c13-9(14)5-8-6-1-3-16-4-2-7(6)11-10(15)12-8/h1-5H2,(H,13,14)(H,11,12,15).
What are the key properties of 2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid?
2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid has a molecular weight of 224.22 g/mol, XLogP of -0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidin-4-yl)acetic acid is sourced from PubChem (CID 83862879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).