methyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate

C15H19N5O2 — CID 168823428

IUPACmethyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(-n3ccnc3C)ncn2)CC1
InChIInChI=1S/C15H19N5O2/c1-11-16-5-8-20(11)14-9-13(17-10-18-14)19-6-3-12(4-7-19)15(21)22-2/h5,8-10,12H,3-4,6-7H2,1-2H3
InChIKeyHCXNTCMYTWSZJN-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.36
Rot. Bonds3

About methyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate

methyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 168823428) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID168823428
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Namemethyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(-n3ccnc3C)ncn2)CC1
InChIInChI=1S/C15H19N5O2/c1-11-16-5-8-20(11)14-9-13(17-10-18-14)19-6-3-12(4-7-19)15(21)22-2/h5,8-10,12H,3-4,6-7H2,1-2H3
InChIKeyHCXNTCMYTWSZJN-UHFFFAOYSA-N
XLogP1.36
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate (CID 168823428) is methyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(-n3ccnc3C)ncn2)CC1.
What is the InChIKey of methyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is HCXNTCMYTWSZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-11-16-5-8-20(11)14-9-13(17-10-18-14)19-6-3-12(4-7-19)15(21)22-2/h5,8-10,12H,3-4,6-7H2,1-2H3.
What are the key properties of methyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate?
methyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 168823428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).