methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate

C11H14N6O2 — CID 80688690

IUPACmethyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCc2ncn(C)n2)n1
InChIInChI=1S/C11H14N6O2/c1-17-7-14-9(16-17)4-5-12-8-3-6-13-10(15-8)11(18)19-2/h3,6-7H,4-5H2,1-2H3,(H,12,13,15)
InChIKeyBAKLEWSFKJWECU-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.05
Rot. Bonds5

About methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate

methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate (PubChem CID 80688690) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate
PubChem CID80688690
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Namemethyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCc2ncn(C)n2)n1
InChIInChI=1S/C11H14N6O2/c1-17-7-14-9(16-17)4-5-12-8-3-6-13-10(15-8)11(18)19-2/h3,6-7H,4-5H2,1-2H3,(H,12,13,15)
InChIKeyBAKLEWSFKJWECU-UHFFFAOYSA-N
XLogP0.05
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 4-aminopyrimidine-2-carboxylate
CID 13060221
Methyl 4-(methylamino)pyrimidine-2-carboxylate
CID 66284806
methyl 1-(pyrimidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 78953592
ethyl N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)glycinate
CID 4299604
Ethyl (1,2,4)triazolo(4,3-c)pyrimidine-3-carboxylate
CID 79822922
N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}pyrimidin-2-amine
CID 72904896
2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine
CID 80352041
2,2,2-Trifluoroethyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545970
3,3,3-Trifluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23546001
Ethyl 1-(2-chloro-5-fluoropyrimidin-4-yl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 166859855
2-Ethoxycarbonyl-[1,2,4]triazolo[1,5-a]pyrimidine7-amine
CID 131257256
Methyl 4-(2,2,2-trifluoroethylamino)pyrimidine-2-carboxylate
CID 66285823

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate (CID 80688690) is methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate is COC(=O)c1nccc(NCCc2ncn(C)n2)n1.
What is the InChIKey of methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate?
The InChIKey is BAKLEWSFKJWECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-17-7-14-9(16-17)4-5-12-8-3-6-13-10(15-8)11(18)19-2/h3,6-7H,4-5H2,1-2H3,(H,12,13,15).
What are the key properties of methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate?
methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate has a molecular weight of 262.27 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate is sourced from PubChem (CID 80688690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).