4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid

C9H10N2O4 — CID 136866609

IUPAC4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C9H10N2O4/c12-8-5-1-3-15-4-2-6(5)10-7(11-8)9(13)14/h1-4H2,(H,13,14)(H,10,11,12)
InChIKeyLBZHFUPIVQNIKF-UHFFFAOYSA-N
MW210.19 g/mol
LogP-0.42
Rot. Bonds1

About 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid

4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid (PubChem CID 136866609) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid
PubChem CID136866609
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C9H10N2O4/c12-8-5-1-3-15-4-2-6(5)10-7(11-8)9(13)14/h1-4H2,(H,13,14)(H,10,11,12)
InChIKeyLBZHFUPIVQNIKF-UHFFFAOYSA-N
XLogP-0.42
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid with MolForge

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Related Compounds

2-[4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidin-5-yl]acetic acid
CID 135973734
2-[2-(methoxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136140581
methyl 5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidine-2-carboxylate
CID 136220239
2-[2-(ethoxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136233882
4-Oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid
CID 136693539
2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid
CID 136699527
2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid
CID 136917925
3-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)propanoic acid
CID 136917930
2-[2-(2-ethoxypropan-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136983294

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid (CID 136866609) is 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid is O=C(O)c1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid?
The InChIKey is LBZHFUPIVQNIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c12-8-5-1-3-15-4-2-6(5)10-7(11-8)9(13)14/h1-4H2,(H,13,14)(H,10,11,12).
What are the key properties of 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid?
4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid has a molecular weight of 210.19 g/mol, XLogP of -0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 136866609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).