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

C26H28ClN5O3 — CID 58851953

IUPACtert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(-c3ccc(C(N)=O)cc3)c(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C26H28ClN5O3/c1-26(2,3)35-25(34)32-14-12-31(13-15-32)21-16-29-22(17-4-6-19(7-5-17)24(28)33)23(30-21)18-8-10-20(27)11-9-18/h4-11,16H,12-15H2,1-3H3,(H2,28,33)
InChIKeyWXKIPCPIHZUKEO-UHFFFAOYSA-N
MW494.00 g/mol
LogP4.62
Rot. Bonds4

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

tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 58851953) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID58851953
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC Nametert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc(-c3ccc(C(N)=O)cc3)c(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C26H28ClN5O3/c1-26(2,3)35-25(34)32-14-12-31(13-15-32)21-16-29-22(17-4-6-19(7-5-17)24(28)33)23(30-21)18-8-10-20(27)11-9-18/h4-11,16H,12-15H2,1-3H3,(H2,28,33)
InChIKeyWXKIPCPIHZUKEO-UHFFFAOYSA-N
XLogP4.62
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851995
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-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
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-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
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
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 2-(4-carbamoylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118174370
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate (CID 58851953) is tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc(-c3ccc(C(N)=O)cc3)c(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is WXKIPCPIHZUKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-26(2,3)35-25(34)32-14-12-31(13-15-32)21-16-29-22(17-4-6-19(7-5-17)24(28)33)23(30-21)18-8-10-20(27)11-9-18/h4-11,16H,12-15H2,1-3H3,(H2,28,33).
What are the key properties of tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 494.00 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-carbamoylphenyl)-6-(4-chlorophenyl)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58851953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).