butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate

C9H12N2O3 — CID 172999936

IUPACbutan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate
SMILESCCC(C)OC(=O)c1nccc(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-3-6(2)14-9(13)8-10-5-4-7(12)11-8/h4-6H,3H2,1-2H3,(H,10,11,12)
InChIKeyHBWYOGOBDUGBPS-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.73
Rot. Bonds3

About butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate

butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate (PubChem CID 172999936) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate
PubChem CID172999936
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namebutan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate
SMILESCCC(C)OC(=O)c1nccc(=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-3-6(2)14-9(13)8-10-5-4-7(12)11-8/h4-6H,3H2,1-2H3,(H,10,11,12)
InChIKeyHBWYOGOBDUGBPS-UHFFFAOYSA-N
XLogP0.73
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate?
The IUPAC name of butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate (CID 172999936) is butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate?
The canonical SMILES for butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate is CCC(C)OC(=O)c1nccc(=O)[nH]1.
What is the InChIKey of butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate?
The InChIKey is HBWYOGOBDUGBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-6(2)14-9(13)8-10-5-4-7(12)11-8/h4-6H,3H2,1-2H3,(H,10,11,12).
What are the key properties of butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate?
butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 6-oxo-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 172999936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).