methyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate

C21H24ClN7O2 — CID 72714580

IUPACmethyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(/C(=N/c3ccccc3Cl)NC#N)C(C(C)C)C2)cn1
InChIInChI=1S/C21H24ClN7O2/c1-14(2)18-12-28(19-11-24-17(10-25-19)20(30)31-3)8-9-29(18)21(26-13-23)27-16-7-5-4-6-15(16)22/h4-7,10-11,14,18H,8-9,12H2,1-3H3,(H,26,27)
InChIKeyRLCJRMMYMHJWSM-UHFFFAOYSA-N
MW441.92 g/mol
LogP2.82
Rot. Bonds4

About methyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 72714580) has the molecular formula C21H24ClN7O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is methyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID72714580
Molecular FormulaC21H24ClN7O2
Molecular Weight441.92 g/mol
Exact Mass441.17
IUPAC Namemethyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(/C(=N/c3ccccc3Cl)NC#N)C(C(C)C)C2)cn1
InChIInChI=1S/C21H24ClN7O2/c1-14(2)18-12-28(19-11-24-17(10-25-19)20(30)31-3)8-9-29(18)21(26-13-23)27-16-7-5-4-6-15(16)22/h4-7,10-11,14,18H,8-9,12H2,1-3H3,(H,26,27)
InChIKeyRLCJRMMYMHJWSM-UHFFFAOYSA-N
XLogP2.82
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate (CID 72714580) is methyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(/C(=N/c3ccccc3Cl)NC#N)C(C(C)C)C2)cn1.
What is the InChIKey of methyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is RLCJRMMYMHJWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O2/c1-14(2)18-12-28(19-11-24-17(10-25-19)20(30)31-3)8-9-29(18)21(26-13-23)27-16-7-5-4-6-15(16)22/h4-7,10-11,14,18H,8-9,12H2,1-3H3,(H,26,27).
What are the key properties of methyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 441.92 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[N'-(2-chlorophenyl)-N-cyanocarbamimidoyl]-3-propan-2-ylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 72714580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).