methyl 6-oxo-1H-pyrimidine-4-carboxylate

C6H6N2O3 — CID 135408674

IUPACmethyl 6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]cn1
InChIInChI=1S/C6H6N2O3/c1-11-6(10)4-2-5(9)8-3-7-4/h2-3H,1H3,(H,7,8,9)
InChIKeyNRASTPGFHWCZFA-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.44
Rot. Bonds1

About methyl 6-oxo-1H-pyrimidine-4-carboxylate

methyl 6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135408674) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is methyl 6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135408674
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Namemethyl 6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]cn1
InChIInChI=1S/C6H6N2O3/c1-11-6(10)4-2-5(9)8-3-7-4/h2-3H,1H3,(H,7,8,9)
InChIKeyNRASTPGFHWCZFA-UHFFFAOYSA-N
XLogP-0.44
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-oxo-1H-pyrimidine-4-carboxylate (CID 135408674) is methyl 6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1cc(=O)[nH]cn1.
What is the InChIKey of methyl 6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is NRASTPGFHWCZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-11-6(10)4-2-5(9)8-3-7-4/h2-3H,1H3,(H,7,8,9).
What are the key properties of methyl 6-oxo-1H-pyrimidine-4-carboxylate?
methyl 6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 154.12 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135408674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).