3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one

C20H28N2O — CID 139584122

IUPAC3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one
SMILESCc1nc(Cc2ccccc2)c(=O)[nH]c1CCCCCC(C)C
InChIInChI=1S/C20H28N2O/c1-15(2)10-6-4-9-13-18-16(3)21-19(20(23)22-18)14-17-11-7-5-8-12-17/h5,7-8,11-12,15H,4,6,9-10,13-14H2,1-3H3,(H,22,23)
InChIKeyAPXHLWSQAYBXDB-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.43
Rot. Bonds8

About 3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one

3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one (PubChem CID 139584122) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one
PubChem CID139584122
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one
SMILESCc1nc(Cc2ccccc2)c(=O)[nH]c1CCCCCC(C)C
InChIInChI=1S/C20H28N2O/c1-15(2)10-6-4-9-13-18-16(3)21-19(20(23)22-18)14-17-11-7-5-8-12-17/h5,7-8,11-12,15H,4,6,9-10,13-14H2,1-3H3,(H,22,23)
InChIKeyAPXHLWSQAYBXDB-UHFFFAOYSA-N
XLogP4.43
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one?
The IUPAC name of 3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one (CID 139584122) is 3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one.
What is the SMILES notation for 3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one?
The canonical SMILES for 3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one is Cc1nc(Cc2ccccc2)c(=O)[nH]c1CCCCCC(C)C.
What is the InChIKey of 3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one?
The InChIKey is APXHLWSQAYBXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-15(2)10-6-4-9-13-18-16(3)21-19(20(23)22-18)14-17-11-7-5-8-12-17/h5,7-8,11-12,15H,4,6,9-10,13-14H2,1-3H3,(H,22,23).
What are the key properties of 3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one?
3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one has a molecular weight of 312.46 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-6-(6-methylheptyl)-1H-pyrazin-2-one is sourced from PubChem (CID 139584122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).