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

C10H12N2O4 — CID 136699529

IUPAC3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2c(c(=O)[nH]1)CCOC2
InChIInChI=1S/C10H12N2O4/c13-9(14)2-1-8-11-7-5-16-4-3-6(7)10(15)12-8/h1-5H2,(H,13,14)(H,11,12,15)
InChIKeyINUUHEXXJKOYKM-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.14
Rot. Bonds3

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

3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid (PubChem CID 136699529) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid
PubChem CID136699529
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2c(c(=O)[nH]1)CCOC2
InChIInChI=1S/C10H12N2O4/c13-9(14)2-1-8-11-7-5-16-4-3-6(7)10(15)12-8/h1-5H2,(H,13,14)(H,11,12,15)
InChIKeyINUUHEXXJKOYKM-UHFFFAOYSA-N
XLogP-0.14
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-butyl-5-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidine-4-carboxylate
CID 137292751
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-methoxy-2-oxoethyl)-2-methyl-6-oxo-1H-pyrimidine-4-carboxylate
CID 167264628
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
[2-(2-Methoxyethyl)-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl]acetic acid
CID 135907640
2-[4-methyl-6-oxo-2-(propoxymethyl)-1H-pyrimidin-5-yl]acetic acid
CID 135973734
2-[2-(1-ethoxyethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 135995655
2-[2-(methoxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136140581
2-[2-(ethoxymethyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136233882
2-[2-(3-methoxypropyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136272080

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid?
The IUPAC name of 3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid (CID 136699529) is 3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid?
The canonical SMILES for 3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid is O=C(O)CCc1nc2c(c(=O)[nH]1)CCOC2.
What is the InChIKey of 3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid?
The InChIKey is INUUHEXXJKOYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c13-9(14)2-1-8-11-7-5-16-4-3-6(7)10(15)12-8/h1-5H2,(H,13,14)(H,11,12,15).
What are the key properties of 3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid?
3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid has a molecular weight of 224.22 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 136699529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).