tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate

C15H20ClN5O2 — CID 87886589

IUPACtert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc(Cl)nc(N)c2C#N)C1
InChIInChI=1S/C15H20ClN5O2/c1-15(2,3)23-14(22)21-6-4-5-9(8-21)11-10(7-17)12(18)20-13(16)19-11/h9H,4-6,8H2,1-3H3,(H2,18,19,20)
InChIKeyNEMXDPVERANQIC-UHFFFAOYSA-N
MW337.81 g/mol
LogP2.70
Rot. Bonds1

About tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate

tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate (PubChem CID 87886589) has the molecular formula C15H20ClN5O2 and a molecular weight of 337.81 g/mol. Its IUPAC name is tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate
PubChem CID87886589
Molecular FormulaC15H20ClN5O2
Molecular Weight337.81 g/mol
Exact Mass337.13
IUPAC Nametert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc(Cl)nc(N)c2C#N)C1
InChIInChI=1S/C15H20ClN5O2/c1-15(2,3)23-14(22)21-6-4-5-9(8-21)11-10(7-17)12(18)20-13(16)19-11/h9H,4-6,8H2,1-3H3,(H2,18,19,20)
InChIKeyNEMXDPVERANQIC-UHFFFAOYSA-N
XLogP2.70
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate
CID 22258881
tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate
CID 58170037
tert-butyl 3-(5-amino-6-methoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170118913
tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate
CID 178068970
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 160997114
tert-butyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 124508791
tert-butyl (3S)-3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 124518617
tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate
CID 22258938
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate (CID 87886589) is tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nc(Cl)nc(N)c2C#N)C1.
What is the InChIKey of tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate?
The InChIKey is NEMXDPVERANQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O2/c1-15(2,3)23-14(22)21-6-4-5-9(8-21)11-10(7-17)12(18)20-13(16)19-11/h9H,4-6,8H2,1-3H3,(H2,18,19,20).
What are the key properties of tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate?
tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate has a molecular weight of 337.81 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 87886589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).