sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

C18H24N3NaO5 — CID 67128297

IUPACsodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.Nc1ccc(C(=O)O)cc1.[Na+]
InChIInChI=1S/C11H18N2O3.C7H7NO2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;8-6-3-1-5(2-4-6)7(9)10;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-4H,8H2,(H,9,10);/q;;+1/p-1
InChIKeyKUQSYXUSUPOMPI-UHFFFAOYSA-M
MW385.40 g/mol
LogP-1.84
Rot. Bonds5

About sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate

sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (PubChem CID 67128297) has the molecular formula C18H24N3NaO5 and a molecular weight of 385.40 g/mol. Its IUPAC name is sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
PubChem CID67128297
Molecular FormulaC18H24N3NaO5
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Namesodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.Nc1ccc(C(=O)O)cc1.[Na+]
InChIInChI=1S/C11H18N2O3.C7H7NO2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;8-6-3-1-5(2-4-6)7(9)10;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-4H,8H2,(H,9,10);/q;;+1/p-1
InChIKeyKUQSYXUSUPOMPI-UHFFFAOYSA-M
XLogP-1.84
TPSA144.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70270925
sodium;azane;ethanol;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70363119
sodium;2-(carboxymethylamino)acetic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 23696425
sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 87676278
bis(4-aminobenzoic acid);butane-1,1-diol
CID 66968350
sodium 5-butyl-4,6-dioxo-5-propan-2-yl-1H-pyrimidin-2-olate
CID 23703922
sodium 5-butan-2-yl-5-(2-methylprop-2-enyl)-4,6-dioxo-1H-pyrimidin-2-olate
CID 23703924
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
CID 173425852
CID 173425852
4-aminobenzoic acid;hydrofluoride
CID 159690577
bis(4-aminobenzoic acid);ethene
CID 158776608
4-aminobenzoic acid;octadecanoic acid;titanium;dihydrate
CID 88657157

Frequently Asked Questions

What is the IUPAC name of sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The IUPAC name of sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate (CID 67128297) is sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The canonical SMILES for sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.Nc1ccc(C(=O)O)cc1.[Na+].
What is the InChIKey of sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
The InChIKey is KUQSYXUSUPOMPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.C7H7NO2.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;8-6-3-1-5(2-4-6)7(9)10;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);1-4H,8H2,(H,9,10);/q;;+1/p-1.
What are the key properties of sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate?
sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate has a molecular weight of 385.40 g/mol, XLogP of -1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate is sourced from PubChem (CID 67128297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).