tert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate

C19H30N4O2 — CID 54586777

IUPACtert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3ccncn3)CC2)CC1
InChIInChI=1S/C19H30N4O2/c1-19(2,3)25-18(24)23-12-7-16(8-13-23)15-5-10-22(11-6-15)17-4-9-20-14-21-17/h4,9,14-16H,5-8,10-13H2,1-3H3
InChIKeyPPFBJVUEGARPHQ-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate

tert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate (PubChem CID 54586777) has the molecular formula C19H30N4O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate
PubChem CID54586777
Molecular FormulaC19H30N4O2
Molecular Weight346.47 g/mol
Exact Mass346.24
IUPAC Nametert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3ccncn3)CC2)CC1
InChIInChI=1S/C19H30N4O2/c1-19(2,3)25-18(24)23-12-7-16(8-13-23)15-5-10-22(11-6-15)17-4-9-20-14-21-17/h4,9,14-16H,5-8,10-13H2,1-3H3
InChIKeyPPFBJVUEGARPHQ-UHFFFAOYSA-N
XLogP3.34
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate (CID 54586777) is tert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccncn3)CC2)CC1.
What is the InChIKey of tert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate?
The InChIKey is PPFBJVUEGARPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-19(2,3)25-18(24)23-12-7-16(8-13-23)15-5-10-22(11-6-15)17-4-9-20-14-21-17/h4,9,14-16H,5-8,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate?
tert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-pyrimidin-4-ylpiperidin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 54586777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).