4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid

C12H11N3O4 — CID 44782792

IUPAC4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1cnc2ccccn2c1=O
InChIInChI=1S/C12H11N3O4/c16-10(4-5-11(17)18)14-8-7-13-9-3-1-2-6-15(9)12(8)19/h1-3,6-7H,4-5H2,(H,14,16)(H,17,18)
InChIKeyRLLPXJXUQUXLKZ-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.50
Rot. Bonds4

About 4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid

4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid (PubChem CID 44782792) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid
PubChem CID44782792
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1cnc2ccccn2c1=O
InChIInChI=1S/C12H11N3O4/c16-10(4-5-11(17)18)14-8-7-13-9-3-1-2-6-15(9)12(8)19/h1-3,6-7H,4-5H2,(H,14,16)(H,17,18)
InChIKeyRLLPXJXUQUXLKZ-UHFFFAOYSA-N
XLogP0.50
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylbenzimidazol-1-yl)-N-(4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
CID 155910541
3-(1,3-benzodioxol-5-yl)-N-(4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
CID 155917308
N-(2-hydroxyethyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]acetamide
CID 44782669
4-fluoro-N-(4-oxopyrido[1,2-a]pyrimidin-3-yl)benzamide
CID 763006
N-(4-oxopyrido[1,2-a]pyrimidin-3-yl)pyrazine-2-carboxamide
CID 15372135
4-tert-butyl-N-(4-oxopyrido[1,2-a]pyrimidin-3-yl)benzamide
CID 6457996
4-oxo-4-[[4-oxo-9-(4-phenylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-3-yl]amino]butanoic acid
CID 44783189
1-cyclohexyl-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea
CID 44782767
1-[(4-chlorophenyl)methyl]-3-(4-oxopyrido[1,2-a]pyrimidin-3-yl)urea
CID 71462105
4-[[9-(morpholine-4-carbonyl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]amino]-4-oxobutanoic acid
CID 44782969
4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid;hydrochloride
CID 56684110
N-(4-oxopyrido[1,2-a]pyrimidin-3-yl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 71453212

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid?
The IUPAC name of 4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid (CID 44782792) is 4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid is O=C(O)CCC(=O)Nc1cnc2ccccn2c1=O.
What is the InChIKey of 4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid?
The InChIKey is RLLPXJXUQUXLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-10(4-5-11(17)18)14-8-7-13-9-3-1-2-6-15(9)12(8)19/h1-3,6-7H,4-5H2,(H,14,16)(H,17,18).
What are the key properties of 4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid?
4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid has a molecular weight of 261.24 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(4-oxopyrido[1,2-a]pyrimidin-3-yl)amino]butanoic acid is sourced from PubChem (CID 44782792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).