tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate

C20H22ClN5O2 — CID 59588219

IUPACtert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C#N)cc(-c3ccnc(Cl)n3)c2)CC1
InChIInChI=1S/C20H22ClN5O2/c1-20(2,3)28-19(27)26-8-6-25(7-9-26)16-11-14(13-22)10-15(12-16)17-4-5-23-18(21)24-17/h4-5,10-12H,6-9H2,1-3H3
InChIKeyBMFJOQPSQVUFCG-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate

tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate (PubChem CID 59588219) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate
PubChem CID59588219
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Nametert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C#N)cc(-c3ccnc(Cl)n3)c2)CC1
InChIInChI=1S/C20H22ClN5O2/c1-20(2,3)28-19(27)26-8-6-25(7-9-26)16-11-14(13-22)10-15(12-16)17-4-5-23-18(21)24-17/h4-5,10-12H,6-9H2,1-3H3
InChIKeyBMFJOQPSQVUFCG-UHFFFAOYSA-N
XLogP3.73
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 159548197
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
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CID 86637290
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112
tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
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CID 178158418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate (CID 59588219) is tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C#N)cc(-c3ccnc(Cl)n3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate?
The InChIKey is BMFJOQPSQVUFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-20(2,3)28-19(27)26-8-6-25(7-9-26)16-11-14(13-22)10-15(12-16)17-4-5-23-18(21)24-17/h4-5,10-12H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate has a molecular weight of 399.88 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59588219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).