methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate

C10H12N6O2 — CID 113412962

IUPACmethyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCn2ccnn2)n1
InChIInChI=1S/C10H12N6O2/c1-18-10(17)9-12-3-2-8(14-9)11-4-6-16-7-5-13-15-16/h2-3,5,7H,4,6H2,1H3,(H,11,12,14)
InChIKeyLZIASIJXDWKQCC-UHFFFAOYSA-N
MW248.25 g/mol
LogP-0.03
Rot. Bonds5

About methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate

methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate (PubChem CID 113412962) has the molecular formula C10H12N6O2 and a molecular weight of 248.25 g/mol. Its IUPAC name is methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate
PubChem CID113412962
Molecular FormulaC10H12N6O2
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Namemethyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCn2ccnn2)n1
InChIInChI=1S/C10H12N6O2/c1-18-10(17)9-12-3-2-8(14-9)11-4-6-16-7-5-13-15-16/h2-3,5,7H,4,6H2,1H3,(H,11,12,14)
InChIKeyLZIASIJXDWKQCC-UHFFFAOYSA-N
XLogP-0.03
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632
methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate
CID 80688690
2-methyl-6-[2-(triazol-1-yl)ethylamino]pyridine-3-carboxylic acid
CID 113412914
methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate
CID 116644639
methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate
CID 83114374
2-[4-[[(2-methoxycarbonylpyrimidin-4-yl)amino]methyl]triazol-1-yl]acetic acid
CID 115457843
methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate
CID 106012538
methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate
CID 66286042
methyl 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyrimidine-2-carboxylate
CID 66284658
methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate
CID 113413205
methyl 4-(2,2-dicyclopropylethylamino)pyrimidine-2-carboxylate
CID 66285080
methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate
CID 114149569

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate (CID 113412962) is methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate is COC(=O)c1nccc(NCCn2ccnn2)n1.
What is the InChIKey of methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate?
The InChIKey is LZIASIJXDWKQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O2/c1-18-10(17)9-12-3-2-8(14-9)11-4-6-16-7-5-13-15-16/h2-3,5,7H,4,6H2,1H3,(H,11,12,14).
What are the key properties of methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate?
methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate has a molecular weight of 248.25 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(triazol-1-yl)ethylamino]pyrimidine-2-carboxylate is sourced from PubChem (CID 113412962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).