sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate

C9H10N3NaO5 — CID 163331062

IUPACsodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate
SMILESO=C([O-])CCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.[Na+]
InChIInChI=1S/C9H11N3O5.Na/c13-6-4-5(11-9(17)12-6)8(16)10-3-1-2-7(14)15;/h4H,1-3H2,(H,10,16)(H,14,15)(H2,11,12,13,17);/q;+1/p-1
InChIKeyBFANPSDSFPBWCT-UHFFFAOYSA-M
MW263.18 g/mol
LogP-5.67
Rot. Bonds5

About sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate

sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate (PubChem CID 163331062) has the molecular formula C9H10N3NaO5 and a molecular weight of 263.18 g/mol. Its IUPAC name is sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate.

Molecular Properties

Compound Namesodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate
PubChem CID163331062
Molecular FormulaC9H10N3NaO5
Molecular Weight263.18 g/mol
Exact Mass263.05
IUPAC Namesodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate
SMILESO=C([O-])CCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.[Na+]
InChIInChI=1S/C9H11N3O5.Na/c13-6-4-5(11-9(17)12-6)8(16)10-3-1-2-7(14)15;/h4H,1-3H2,(H,10,16)(H,14,15)(H2,11,12,13,17);/q;+1/p-1
InChIKeyBFANPSDSFPBWCT-UHFFFAOYSA-M
XLogP-5.67
TPSA134.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.18
LogP ≤ 5-5.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]propanoic acid
CID 1272738
methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate
CID 60637217
4-[(2,6-Dioxo-1,3-dihydropyrimidin-4-yl)carbonylamino]butanoic acid
CID 1761612
4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butanoic acid
CID 313548
3-[(2,6-Dioxo-1,3-dihydropyrimidin-4-yl)carbonylamino]propanoic acid
CID 1272737
4-{[(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]amino}butanoate
CID 1761611
sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid
CID 126478514
sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoic acid
CID 126478533
sodium 3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]propanoate
CID 146120967
4-((2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)amino)-4-oxobutanoic acid
CID 927495
6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate
CID 7298450
4-amino-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-oxobutanoic acid
CID 24708139

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate?
The IUPAC name of sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate (CID 163331062) is sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate.
What is the SMILES notation for sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate?
The canonical SMILES for sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate is O=C([O-])CCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.[Na+].
What is the InChIKey of sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate?
The InChIKey is BFANPSDSFPBWCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11N3O5.Na/c13-6-4-5(11-9(17)12-6)8(16)10-3-1-2-7(14)15;/h4H,1-3H2,(H,10,16)(H,14,15)(H2,11,12,13,17);/q;+1/p-1.
What are the key properties of sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate?
sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate has a molecular weight of 263.18 g/mol, XLogP of -5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate is sourced from PubChem (CID 163331062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).