methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate

C9H9N5O2 — CID 66285952

IUPACmethyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(-n2cncn2)n1
InChIInChI=1S/C9H9N5O2/c1-6-3-7(14-5-10-4-11-14)13-8(12-6)9(15)16-2/h3-5H,1-2H3
InChIKeyXFBMOLMXSIJEDO-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.15
Rot. Bonds2

About methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate

methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate (PubChem CID 66285952) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate
PubChem CID66285952
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Namemethyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(-n2cncn2)n1
InChIInChI=1S/C9H9N5O2/c1-6-3-7(14-5-10-4-11-14)13-8(12-6)9(15)16-2/h3-5H,1-2H3
InChIKeyXFBMOLMXSIJEDO-UHFFFAOYSA-N
XLogP0.15
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate (CID 66285952) is methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate is COC(=O)c1nc(C)cc(-n2cncn2)n1.
What is the InChIKey of methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate?
The InChIKey is XFBMOLMXSIJEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c1-6-3-7(14-5-10-4-11-14)13-8(12-6)9(15)16-2/h3-5H,1-2H3.
What are the key properties of methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate?
methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate has a molecular weight of 219.20 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-6-(1,2,4-triazol-1-yl)pyrimidine-2-carboxylate is sourced from PubChem (CID 66285952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).