tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate

C21H31N5O2 — CID 24961800

IUPACtert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCc1cc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc(C#N)n1
InChIInChI=1S/C21H31N5O2/c1-15-13-19(24-18(14-22)23-15)25-9-5-16(6-10-25)17-7-11-26(12-8-17)20(27)28-21(2,3)4/h13,16-17H,5-12H2,1-4H3
InChIKeyKNCPOVOEJDRDFH-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 24961800) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
PubChem CID24961800
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Nametert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCc1cc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc(C#N)n1
InChIInChI=1S/C21H31N5O2/c1-15-13-19(24-18(14-22)23-15)25-9-5-16(6-10-25)17-7-11-26(12-8-17)20(27)28-21(2,3)4/h13,16-17H,5-12H2,1-4H3
InChIKeyKNCPOVOEJDRDFH-UHFFFAOYSA-N
XLogP3.52
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate (CID 24961800) is tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is Cc1cc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)nc(C#N)n1.
What is the InChIKey of tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is KNCPOVOEJDRDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-15-13-19(24-18(14-22)23-15)25-9-5-16(6-10-25)17-7-11-26(12-8-17)20(27)28-21(2,3)4/h13,16-17H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-cyano-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24961800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).