2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid

C11H14N2O4 — CID 136917929

IUPAC2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid
SMILESCC(Cc1nc2c(c(=O)[nH]1)CCOC2)C(=O)O
InChIInChI=1S/C11H14N2O4/c1-6(11(15)16)4-9-12-8-5-17-3-2-7(8)10(14)13-9/h6H,2-5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyAWUQUGYQUZLCTR-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.11
Rot. Bonds3

About 2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid

2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid (PubChem CID 136917929) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid
PubChem CID136917929
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid
SMILESCC(Cc1nc2c(c(=O)[nH]1)CCOC2)C(=O)O
InChIInChI=1S/C11H14N2O4/c1-6(11(15)16)4-9-12-8-5-17-3-2-7(8)10(14)13-9/h6H,2-5H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyAWUQUGYQUZLCTR-UHFFFAOYSA-N
XLogP0.11
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid (CID 136917929) is 2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid is CC(Cc1nc2c(c(=O)[nH]1)CCOC2)C(=O)O.
What is the InChIKey of 2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid?
The InChIKey is AWUQUGYQUZLCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-6(11(15)16)4-9-12-8-5-17-3-2-7(8)10(14)13-9/h6H,2-5H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid?
2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 136917929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).