N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide

C20H23Cl2N3O4 — CID 86616973

IUPACN-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide
SMILESCOCCOc1ncc(C(=O)NCC(C)(O)C2CC2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2N3O4/c1-20(27,12-3-4-12)11-24-18(26)16-10-23-19(29-8-7-28-2)17(25-16)14-6-5-13(21)9-15(14)22/h5-6,9-10,12,27H,3-4,7-8,11H2,1-2H3,(H,24,26)
InChIKeySJDBDCLUIZSBMT-UHFFFAOYSA-N
MW440.33 g/mol
LogP3.37
Rot. Bonds9

About N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide

N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide (PubChem CID 86616973) has the molecular formula C20H23Cl2N3O4 and a molecular weight of 440.33 g/mol. Its IUPAC name is N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide
PubChem CID86616973
Molecular FormulaC20H23Cl2N3O4
Molecular Weight440.33 g/mol
Exact Mass439.11
IUPAC NameN-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide
SMILESCOCCOc1ncc(C(=O)NCC(C)(O)C2CC2)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2N3O4/c1-20(27,12-3-4-12)11-24-18(26)16-10-23-19(29-8-7-28-2)17(25-16)14-6-5-13(21)9-15(14)22/h5-6,9-10,12,27H,3-4,7-8,11H2,1-2H3,(H,24,26)
InChIKeySJDBDCLUIZSBMT-UHFFFAOYSA-N
XLogP3.37
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide (CID 86616973) is N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide is COCCOc1ncc(C(=O)NCC(C)(O)C2CC2)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide?
The InChIKey is SJDBDCLUIZSBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O4/c1-20(27,12-3-4-12)11-24-18(26)16-10-23-19(29-8-7-28-2)17(25-16)14-6-5-13(21)9-15(14)22/h5-6,9-10,12,27H,3-4,7-8,11H2,1-2H3,(H,24,26).
What are the key properties of N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide?
N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide has a molecular weight of 440.33 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-2-hydroxypropyl)-6-(2,4-dichlorophenyl)-5-(2-methoxyethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 86616973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).