tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate

C26H28Cl2N4O3 — CID 69458691

IUPACtert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate
SMILESCC(C)CNNC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)OC(C)(C)C
InChIInChI=1S/C26H28Cl2N4O3/c1-15(2)14-29-32-24(33)22-23(25(34)35-26(3,4)5)31-21(17-8-12-19(28)13-9-17)20(30-22)16-6-10-18(27)11-7-16/h6-13,15,29H,14H2,1-5H3,(H,32,33)
InChIKeyCWBPKLRJORRFNS-UHFFFAOYSA-N
MW515.44 g/mol
LogP5.96
Rot. Bonds7

About tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate

tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate (PubChem CID 69458691) has the molecular formula C26H28Cl2N4O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate
PubChem CID69458691
Molecular FormulaC26H28Cl2N4O3
Molecular Weight515.44 g/mol
Exact Mass514.15
IUPAC Nametert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate
SMILESCC(C)CNNC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)OC(C)(C)C
InChIInChI=1S/C26H28Cl2N4O3/c1-15(2)14-29-32-24(33)22-23(25(34)35-26(3,4)5)31-21(17-8-12-19(28)13-9-17)20(30-22)16-6-10-18(27)11-7-16/h6-13,15,29H,14H2,1-5H3,(H,32,33)
InChIKeyCWBPKLRJORRFNS-UHFFFAOYSA-N
XLogP5.96
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5,6-bis(4-chlorophenyl)-3-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]pyrazine-2-carboxylate
CID 11444117
tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 139192063
5,6-bis(4-chlorophenyl)-3-ethoxycarbonylpyrazine-2-carboxylic acid;2,3-bis(4-chlorophenyl)furo[3,4-b]pyrazine-5,7-dione
CID 87887897
tert-butyl 5-(4-chlorophenyl)-3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate
CID 174491189
3,6-bis(4-chlorophenyl)-N-propan-2-yl-1,2,4-triazine-5-carboxamide
CID 6405139
5-(4-chlorophenyl)-6-(4-methylphenyl)pyrazine-2,3-dicarboxylic acid
CID 69141126
methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 114242230
tert-butyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 62533291
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-methylpropyl)acetamide
CID 32978171
tert-butyl N-[(2R)-2-(3-chloropyrrol-1-yl)propyl]carbamate
CID 175182745
ethyl 5,6-bis(4-chlorophenyl)-3-(hydroxymethyl)pyrazine-2-carboxylate
CID 69142158
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate (CID 69458691) is tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate is CC(C)CNNC(=O)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate?
The InChIKey is CWBPKLRJORRFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O3/c1-15(2)14-29-32-24(33)22-23(25(34)35-26(3,4)5)31-21(17-8-12-19(28)13-9-17)20(30-22)16-6-10-18(27)11-7-16/h6-13,15,29H,14H2,1-5H3,(H,32,33).
What are the key properties of tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate?
tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate has a molecular weight of 515.44 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6-bis(4-chlorophenyl)-3-[(2-methylpropylamino)carbamoyl]pyrazine-2-carboxylate is sourced from PubChem (CID 69458691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).