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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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).