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

C11H14N2O4 — CID 136930797

IUPAC4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid
SMILESO=C(O)CCCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C11H14N2O4/c14-10(15)3-1-2-9-12-8-4-5-17-6-7(8)11(16)13-9/h1-6H2,(H,14,15)(H,12,13,16)
InChIKeyXVUBQIPFNRMITP-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.25
Rot. Bonds4

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

4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid (PubChem CID 136930797) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid
PubChem CID136930797
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid
SMILESO=C(O)CCCc1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C11H14N2O4/c14-10(15)3-1-2-9-12-8-4-5-17-6-7(8)11(16)13-9/h1-6H2,(H,14,15)(H,12,13,16)
InChIKeyXVUBQIPFNRMITP-UHFFFAOYSA-N
XLogP0.25
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid?
The IUPAC name of 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid (CID 136930797) is 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid.
What is the SMILES notation for 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid?
The canonical SMILES for 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid is O=C(O)CCCc1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid?
The InChIKey is XVUBQIPFNRMITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c14-10(15)3-1-2-9-12-8-4-5-17-6-7(8)11(16)13-9/h1-6H2,(H,14,15)(H,12,13,16).
What are the key properties of 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid?
4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-yl)butanoic acid is sourced from PubChem (CID 136930797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).