9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid

C14H18N2O5 — CID 46851355

IUPAC9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid
SMILESCCC(=O)O.Cc1nc2c(O)cccn2c(=O)c1CCO
InChIInChI=1S/C11H12N2O3.C3H6O2/c1-7-8(4-6-14)11(16)13-5-2-3-9(15)10(13)12-7;1-2-3(4)5/h2-3,5,14-15H,4,6H2,1H3;2H2,1H3,(H,4,5)
InChIKeyKKVVTNGWTJXXKR-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.72
Rot. Bonds3

About 9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid

9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid (PubChem CID 46851355) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid.

Molecular Properties

Compound Name9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid
PubChem CID46851355
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid
SMILESCCC(=O)O.Cc1nc2c(O)cccn2c(=O)c1CCO
InChIInChI=1S/C11H12N2O3.C3H6O2/c1-7-8(4-6-14)11(16)13-5-2-3-9(15)10(13)12-7;1-2-3(4)5/h2-3,5,14-15H,4,6H2,1H3;2H2,1H3,(H,4,5)
InChIKeyKKVVTNGWTJXXKR-UHFFFAOYSA-N
XLogP0.72
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid?
The IUPAC name of 9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid (CID 46851355) is 9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid.
What is the SMILES notation for 9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid?
The canonical SMILES for 9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid is CCC(=O)O.Cc1nc2c(O)cccn2c(=O)c1CCO.
What is the InChIKey of 9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid?
The InChIKey is KKVVTNGWTJXXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3.C3H6O2/c1-7-8(4-6-14)11(16)13-5-2-3-9(15)10(13)12-7;1-2-3(4)5/h2-3,5,14-15H,4,6H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of 9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid?
9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3-(2-hydroxyethyl)-2-methylpyrido[1,2-a]pyrimidin-4-one;propanoic acid is sourced from PubChem (CID 46851355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).