tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate

C15H21N5O2 — CID 59570440

IUPACtert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C#N)c2cncnc2)CC1
InChIInChI=1S/C15H21N5O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)13(8-16)12-9-17-11-18-10-12/h9-11,13H,4-7H2,1-3H3
InChIKeyNWCJKGCRLAHDAW-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.59
Rot. Bonds2

About tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate (PubChem CID 59570440) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate
PubChem CID59570440
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Nametert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C#N)c2cncnc2)CC1
InChIInChI=1S/C15H21N5O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)13(8-16)12-9-17-11-18-10-12/h9-11,13H,4-7H2,1-3H3
InChIKeyNWCJKGCRLAHDAW-UHFFFAOYSA-N
XLogP1.59
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxylate
CID 56658809
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
(2R)-2-(4-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 7146121
tert-butyl 4-[(2R)-1-cyanopropan-2-yl]piperazine-1-carboxylate
CID 94920093
tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
CID 142156796
tert-butyl 3-[methylamino(pyrimidin-5-yl)methyl]pyrrolidine-1-carboxylate
CID 107092259
tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
CID 162725339
ethyl 4-[cyano(thiophen-3-yl)methyl]piperazine-1-carboxylate
CID 84757482
tert-butyl 4-(1-fluoroethyl)piperazine-1-carboxylate
CID 53421985
tert-butyl 4-(2,2-dicyano-1-methylsulfanylethenyl)piperazine-1-carboxylate
CID 21190605
5-bromopyrimidine;tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 162047212
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate (CID 59570440) is tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(C#N)c2cncnc2)CC1.
What is the InChIKey of tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate?
The InChIKey is NWCJKGCRLAHDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)13(8-16)12-9-17-11-18-10-12/h9-11,13H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate has a molecular weight of 303.37 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyano(pyrimidin-5-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59570440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).