tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate

C19H22N6O2 — CID 140936839

IUPACtert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cncc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cn1
InChIInChI=1S/C19H22N6O2/c1-19(2,3)27-18(26)25-9-7-24(8-10-25)17-13-21-12-15(23-17)14-5-6-16(20-4)22-11-14/h5-6,11-13H,7-10H2,1-3H3
InChIKeyMJHISQSGCYYSJP-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 140936839) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID140936839
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Nametert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cncc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cn1
InChIInChI=1S/C19H22N6O2/c1-19(2,3)27-18(26)25-9-7-24(8-10-25)17-13-21-12-15(23-17)14-5-6-16(20-4)22-11-14/h5-6,11-13H,7-10H2,1-3H3
InChIKeyMJHISQSGCYYSJP-UHFFFAOYSA-N
XLogP3.15
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851995
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851953
tert-butyl 4-(6-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl)piperazine-1-carboxylate
CID 158782306
tert-butyl 4-(1-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 145108987
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
tert-butyl 4-(6-benzylpyrido[3,4-b]pyrazin-6-ium-2-yl)piperazine-1-carboxylate
CID 162392846

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate (CID 140936839) is tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate is [C-]#[N+]c1ccc(-c2cncc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cn1.
What is the InChIKey of tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is MJHISQSGCYYSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-19(2,3)27-18(26)25-9-7-24(8-10-25)17-13-21-12-15(23-17)14-5-6-16(20-4)22-11-14/h5-6,11-13H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 366.43 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140936839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).