2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid

C10H12N2O4 — CID 136699523

IUPAC2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid
SMILESCC(C(=O)O)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C10H12N2O4/c1-5(10(14)15)8-11-7-2-3-16-4-6(7)9(13)12-8/h5H,2-4H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyNNNVXOYTEHVWNC-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.03
Rot. Bonds2

About 2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid

2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid (PubChem CID 136699523) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid
PubChem CID136699523
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid
SMILESCC(C(=O)O)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C10H12N2O4/c1-5(10(14)15)8-11-7-2-3-16-4-6(7)9(13)12-8/h5H,2-4H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyNNNVXOYTEHVWNC-UHFFFAOYSA-N
XLogP0.03
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 ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid with MolForge

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Related Compounds

2-Methyl-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 135741851
2-Butan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696218
2-Ethyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696292
4-(4-Oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid
CID 136930797
Ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 144917811
Ethane;2-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 144917824
2-(2-ethoxyethyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 136191393
4-Oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-2-carboxylic acid
CID 136693538
2-(2-Hydroxyethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136693544
2-Propyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696154
2-Propan-2-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696187
2-cyclopropyl-3H,4H,5H,7H,8H-pyrano[4,3-d]pyrimidin-4-one
CID 136696236

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid?
The IUPAC name of 2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid (CID 136699523) is 2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid?
The canonical SMILES for 2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid is CC(C(=O)O)c1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid?
The InChIKey is NNNVXOYTEHVWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-5(10(14)15)8-11-7-2-3-16-4-6(7)9(13)12-8/h5H,2-4H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid?
2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid has a molecular weight of 224.22 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 136699523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).