butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

C9H10N2O5 — CID 88663781

IUPACbutanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCC(=O)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H10N2O5/c1-2-3-7(13)16-8(14)5-4-6(12)11-9(15)10-5/h4H,2-3H2,1H3,(H2,10,11,12,15)
InChIKeyBKVXVEHRALOEQW-UHFFFAOYSA-N
MW226.19 g/mol
LogP-0.45
Rot. Bonds3

About butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 88663781) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebutanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID88663781
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Namebutanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCC(=O)OC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H10N2O5/c1-2-3-7(13)16-8(14)5-4-6(12)11-9(15)10-5/h4H,2-3H2,1H3,(H2,10,11,12,15)
InChIKeyBKVXVEHRALOEQW-UHFFFAOYSA-N
XLogP-0.45
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate
CID 80257
Orotic acid butyl ester
CID 73015
Hexyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 70521246
Ethyl orotate
CID 549450
Ethyl 1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 130005141
(2-(((1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidyl)carbonyl)oxy)ethyl)trimethylammonium
CID 86894
heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 14407296
1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid propyl ester
CID 23273875
Pentyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 23274331
3-Methylbutyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 23274332
Orotic acid trimethylstannyl ester
CID 16709849
tert-butyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 80157425

Frequently Asked Questions

What is the IUPAC name of butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 88663781) is butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is CCCC(=O)OC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is BKVXVEHRALOEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-2-3-7(13)16-8(14)5-4-6(12)11-9(15)10-5/h4H,2-3H2,1H3,(H2,10,11,12,15).
What are the key properties of butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 226.19 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 88663781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).