methyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate

C14H18N6O2 — CID 168823436

IUPACmethyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(-n3cnc(C)n3)ncn2)CC1
InChIInChI=1S/C14H18N6O2/c1-10-17-9-20(18-10)13-7-12(15-8-16-13)19-5-3-11(4-6-19)14(21)22-2/h7-9,11H,3-6H2,1-2H3
InChIKeyIKKQIUQMTFFAIS-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.76
Rot. Bonds3

About methyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate

methyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 168823436) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is methyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID168823436
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Namemethyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(-n3cnc(C)n3)ncn2)CC1
InChIInChI=1S/C14H18N6O2/c1-10-17-9-20(18-10)13-7-12(15-8-16-13)19-5-3-11(4-6-19)14(21)22-2/h7-9,11H,3-6H2,1-2H3
InChIKeyIKKQIUQMTFFAIS-UHFFFAOYSA-N
XLogP0.76
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate (CID 168823436) is methyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(-n3cnc(C)n3)ncn2)CC1.
What is the InChIKey of methyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is IKKQIUQMTFFAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-10-17-9-20(18-10)13-7-12(15-8-16-13)19-5-3-11(4-6-19)14(21)22-2/h7-9,11H,3-6H2,1-2H3.
What are the key properties of methyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
methyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 302.34 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-(3-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168823436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).