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

C8H10N2O3 — CID 173000060

IUPACpropyl 6-oxo-1H-pyrimidine-2-carboxylate
SMILESCCCOC(=O)c1nccc(=O)[nH]1
InChIInChI=1S/C8H10N2O3/c1-2-5-13-8(12)7-9-4-3-6(11)10-7/h3-4H,2,5H2,1H3,(H,9,10,11)
InChIKeyJKOWCLLGAQEBKP-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.34
Rot. Bonds3

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

propyl 6-oxo-1H-pyrimidine-2-carboxylate (PubChem CID 173000060) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is propyl 6-oxo-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Namepropyl 6-oxo-1H-pyrimidine-2-carboxylate
PubChem CID173000060
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Namepropyl 6-oxo-1H-pyrimidine-2-carboxylate
SMILESCCCOC(=O)c1nccc(=O)[nH]1
InChIInChI=1S/C8H10N2O3/c1-2-5-13-8(12)7-9-4-3-6(11)10-7/h3-4H,2,5H2,1H3,(H,9,10,11)
InChIKeyJKOWCLLGAQEBKP-UHFFFAOYSA-N
XLogP0.34
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 6-oxo-1H-pyrimidine-2-carboxylate?
The IUPAC name of propyl 6-oxo-1H-pyrimidine-2-carboxylate (CID 173000060) is propyl 6-oxo-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for propyl 6-oxo-1H-pyrimidine-2-carboxylate?
The canonical SMILES for propyl 6-oxo-1H-pyrimidine-2-carboxylate is CCCOC(=O)c1nccc(=O)[nH]1.
What is the InChIKey of propyl 6-oxo-1H-pyrimidine-2-carboxylate?
The InChIKey is JKOWCLLGAQEBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-2-5-13-8(12)7-9-4-3-6(11)10-7/h3-4H,2,5H2,1H3,(H,9,10,11).
What are the key properties of propyl 6-oxo-1H-pyrimidine-2-carboxylate?
propyl 6-oxo-1H-pyrimidine-2-carboxylate has a molecular weight of 182.18 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-oxo-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 173000060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).