butyl 6-oxo-1H-pyrimidine-2-carboxylate

C9H12N2O3 — CID 172999767

IUPACbutyl 6-oxo-1H-pyrimidine-2-carboxylate
SMILESCCCCOC(=O)c1nccc(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-2-3-6-14-9(13)8-10-5-4-7(12)11-8/h4-5H,2-3,6H2,1H3,(H,10,11,12)
InChIKeyIODWRDZBLBCUGF-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.73
Rot. Bonds4

About butyl 6-oxo-1H-pyrimidine-2-carboxylate

butyl 6-oxo-1H-pyrimidine-2-carboxylate (PubChem CID 172999767) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is butyl 6-oxo-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-oxo-1H-pyrimidine-2-carboxylate
PubChem CID172999767
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namebutyl 6-oxo-1H-pyrimidine-2-carboxylate
SMILESCCCCOC(=O)c1nccc(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-2-3-6-14-9(13)8-10-5-4-7(12)11-8/h4-5H,2-3,6H2,1H3,(H,10,11,12)
InChIKeyIODWRDZBLBCUGF-UHFFFAOYSA-N
XLogP0.73
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 6-oxo-1H-pyrimidine-2-carboxylate?
The IUPAC name of butyl 6-oxo-1H-pyrimidine-2-carboxylate (CID 172999767) is butyl 6-oxo-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for butyl 6-oxo-1H-pyrimidine-2-carboxylate?
The canonical SMILES for butyl 6-oxo-1H-pyrimidine-2-carboxylate is CCCCOC(=O)c1nccc(=O)[nH]1.
What is the InChIKey of butyl 6-oxo-1H-pyrimidine-2-carboxylate?
The InChIKey is IODWRDZBLBCUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-3-6-14-9(13)8-10-5-4-7(12)11-8/h4-5H,2-3,6H2,1H3,(H,10,11,12).
What are the key properties of butyl 6-oxo-1H-pyrimidine-2-carboxylate?
butyl 6-oxo-1H-pyrimidine-2-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-oxo-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 172999767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).