methyl pyrimidine-2-carboxylate

C6H6N2O2 — CID 3613871

IUPACmethyl pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncccn1
InChIInChI=1S/C6H6N2O2/c1-10-6(9)5-7-3-2-4-8-5/h2-4H,1H3
InChIKeyJOQJEWAXHQDQAG-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.26
Rot. Bonds1

About methyl pyrimidine-2-carboxylate

methyl pyrimidine-2-carboxylate (PubChem CID 3613871) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is methyl pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl pyrimidine-2-carboxylate
PubChem CID3613871
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Namemethyl pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncccn1
InChIInChI=1S/C6H6N2O2/c1-10-6(9)5-7-3-2-4-8-5/h2-4H,1H3
InChIKeyJOQJEWAXHQDQAG-UHFFFAOYSA-N
XLogP0.26
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl pyrimidine-2-carboxylate?
The IUPAC name of methyl pyrimidine-2-carboxylate (CID 3613871) is methyl pyrimidine-2-carboxylate.
What is the SMILES notation for methyl pyrimidine-2-carboxylate?
The canonical SMILES for methyl pyrimidine-2-carboxylate is COC(=O)c1ncccn1.
What is the InChIKey of methyl pyrimidine-2-carboxylate?
The InChIKey is JOQJEWAXHQDQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-10-6(9)5-7-3-2-4-8-5/h2-4H,1H3.
What are the key properties of methyl pyrimidine-2-carboxylate?
methyl pyrimidine-2-carboxylate has a molecular weight of 138.13 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl pyrimidine-2-carboxylate is sourced from PubChem (CID 3613871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).