ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate

C13H14N6O2 — CID 103104973

IUPACethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cn3cccnc3n2)c1C
InChIInChI=1S/C13H14N6O2/c1-3-21-12(20)11-9(2)19(17-16-11)8-10-7-18-6-4-5-14-13(18)15-10/h4-7H,3,8H2,1-2H3
InChIKeyUZKSDOUHDSFYJE-UHFFFAOYSA-N
MW286.30 g/mol
LogP0.85
Rot. Bonds4

About ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate

ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate (PubChem CID 103104973) has the molecular formula C13H14N6O2 and a molecular weight of 286.30 g/mol. Its IUPAC name is ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate
PubChem CID103104973
Molecular FormulaC13H14N6O2
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Nameethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cn3cccnc3n2)c1C
InChIInChI=1S/C13H14N6O2/c1-3-21-12(20)11-9(2)19(17-16-11)8-10-7-18-6-4-5-14-13(18)15-10/h4-7H,3,8H2,1-2H3
InChIKeyUZKSDOUHDSFYJE-UHFFFAOYSA-N
XLogP0.85
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-ethyl-1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)triazole-4-carboxylic acid
CID 62060125
ethyl 4-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 23962454
ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-5-methyltriazole-4-carboxylate
CID 103104810
ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103110946
ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103109359
(3S,4R)-1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)pyrrolidine-3,4-diol
CID 79420023
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
methyl 4-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)cyclohexane-1-carboxylate
CID 114450664
ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103105342
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103106284
4-ethyl-1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-2-carboxylic acid
CID 114430831

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate (CID 103104973) is ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2cn3cccnc3n2)c1C.
What is the InChIKey of ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate?
The InChIKey is UZKSDOUHDSFYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2/c1-3-21-12(20)11-9(2)19(17-16-11)8-10-7-18-6-4-5-14-13(18)15-10/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate?
ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate has a molecular weight of 286.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103104973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).