tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate

C21H28ClN5O2 — CID 58851995

IUPACtert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCN(C)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN5O2/c1-21(2,3)29-20(28)27-12-10-26(11-13-27)17-14-23-19(25(4)5)18(24-17)15-6-8-16(22)9-7-15/h6-9,14H,10-13H2,1-5H3
InChIKeyHEQJOQBWHMUTEE-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 58851995) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID58851995
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Nametert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCN(C)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H28ClN5O2/c1-21(2,3)29-20(28)27-12-10-26(11-13-27)17-14-23-19(25(4)5)18(24-17)15-6-8-16(22)9-7-15/h6-9,14H,10-13H2,1-5H3
InChIKeyHEQJOQBWHMUTEE-UHFFFAOYSA-N
XLogP3.92
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851953
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CID 87578550
tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58851926
tert-butyl 4-(6-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl)piperazine-1-carboxylate
CID 158782306
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
2-chloropropan-2-yl 4-[6-(3-chloro-4-pyridinyl)-5-(4-fluorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 143313654
tert-butyl 4-[6-(4-chlorophenyl)-5-cyano-2-pyridin-4-ylpyrimidin-4-yl]piperazine-1-carboxylate
CID 3380700
tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 175209676
tert-butyl 4-[6-(6-isocyano-3-pyridinyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 140936839
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate (CID 58851995) is tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate is CN(C)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is HEQJOQBWHMUTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-21(2,3)29-20(28)27-12-10-26(11-13-27)17-14-23-19(25(4)5)18(24-17)15-6-8-16(22)9-7-15/h6-9,14H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 417.94 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58851995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).