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

C8H8N2O3 — CID 136743926

IUPAC4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde
SMILESO=Cc1nc2c(c(=O)[nH]1)CCOC2
InChIInChI=1S/C8H8N2O3/c11-3-7-9-6-4-13-2-1-5(6)8(12)10-7/h3H,1-2,4H2,(H,9,10,12)
InChIKeyLUBYVTUELNUGEK-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.34
Rot. Bonds1

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

4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde (PubChem CID 136743926) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde
PubChem CID136743926
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde
SMILESO=Cc1nc2c(c(=O)[nH]1)CCOC2
InChIInChI=1S/C8H8N2O3/c11-3-7-9-6-4-13-2-1-5(6)8(12)10-7/h3H,1-2,4H2,(H,9,10,12)
InChIKeyLUBYVTUELNUGEK-UHFFFAOYSA-N
XLogP-0.34
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde 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

methyl 5-(2-ethoxy-2-oxoethyl)-2-methyl-6-oxo-1H-pyrimidine-4-carboxylate
CID 166546264
2-Ethyl-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 172272495
2-Methyl-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 172272534
4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde
CID 136693519
2-Acetyl-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136693521
2-(Methylaminomethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136693529
2-(1-Aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136693530
2-(2-Aminoethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136693535
4-Oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carboxylic acid
CID 136693539
2-(2-Hydroxyethyl)-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136693545
2-[2-(Methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136699505
2-[3-(Methylamino)propyl]-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 136699506

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde?
The IUPAC name of 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde (CID 136743926) is 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde is O=Cc1nc2c(c(=O)[nH]1)CCOC2.
What is the InChIKey of 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde?
The InChIKey is LUBYVTUELNUGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-3-7-9-6-4-13-2-1-5(6)8(12)10-7/h3H,1-2,4H2,(H,9,10,12).
What are the key properties of 4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde?
4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde has a molecular weight of 180.16 g/mol, XLogP of -0.34, 1 rotatable bonds, 1 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-carbaldehyde is sourced from PubChem (CID 136743926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).