4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid

C8H8N2O4 — CID 136693539

IUPAC4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2c(c(=O)[nH]1)CCOC2
InChIInChI=1S/C8H8N2O4/c11-7-4-1-2-14-3-5(4)9-6(10-7)8(12)13/h1-3H2,(H,12,13)(H,9,10,11)
InChIKeyMXCKFXBRSJSZFD-UHFFFAOYSA-N
MW196.16 g/mol
LogP-0.46
Rot. Bonds1

About 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid

4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid (PubChem CID 136693539) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid
PubChem CID136693539
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2c(c(=O)[nH]1)CCOC2
InChIInChI=1S/C8H8N2O4/c11-7-4-1-2-14-3-5(4)9-6(10-7)8(12)13/h1-3H2,(H,12,13)(H,9,10,11)
InChIKeyMXCKFXBRSJSZFD-UHFFFAOYSA-N
XLogP-0.46
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(2-ethoxy-2-oxoethyl)-2-methyl-6-oxo-1H-pyrimidine-4-carboxylate
CID 166546264
2-(4-methoxycarbonyl-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
CID 166546408
methyl 5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidine-2-carboxylate
CID 136220239
2-Acetyl-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136693521
4-Oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-2-carboxylic acid
CID 136693538
Methyl 4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-2-carboxylate
CID 136696271
2-(4-Oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid
CID 136699524
3-(4-Oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid
CID 136699529
4-Oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde
CID 136743926
4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carboxylic acid
CID 136866609
2-(4-Oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)acetic acid
CID 136866612
2-(3-Hydroxypropyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136866618

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid (CID 136693539) is 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid is O=C(O)c1nc2c(c(=O)[nH]1)CCOC2.
What is the InChIKey of 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid?
The InChIKey is MXCKFXBRSJSZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c11-7-4-1-2-14-3-5(4)9-6(10-7)8(12)13/h1-3H2,(H,12,13)(H,9,10,11).
What are the key properties of 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid?
4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 136693539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).