1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one

C24H28N3O4P — CID 130318386

IUPAC1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one
SMILESCCOP(=O)(OCC)C(Nc1ncc(-c2ccccc2)nc1Cc1ccccc1)C(C)=O
InChIInChI=1S/C24H28N3O4P/c1-4-30-32(29,31-5-2)24(18(3)28)27-23-21(16-19-12-8-6-9-13-19)26-22(17-25-23)20-14-10-7-11-15-20/h6-15,17,24H,4-5,16H2,1-3H3,(H,25,27)
InChIKeyBCVOQKCAFMWIEC-UHFFFAOYSA-N
MW453.48 g/mol
LogP5.33
Rot. Bonds11

About 1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one

1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one (PubChem CID 130318386) has the molecular formula C24H28N3O4P and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one.

Molecular Properties

Compound Name1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one
PubChem CID130318386
Molecular FormulaC24H28N3O4P
Molecular Weight453.48 g/mol
Exact Mass453.18
IUPAC Name1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one
SMILESCCOP(=O)(OCC)C(Nc1ncc(-c2ccccc2)nc1Cc1ccccc1)C(C)=O
InChIInChI=1S/C24H28N3O4P/c1-4-30-32(29,31-5-2)24(18(3)28)27-23-21(16-19-12-8-6-9-13-19)26-22(17-25-23)20-14-10-7-11-15-20/h6-15,17,24H,4-5,16H2,1-3H3,(H,25,27)
InChIKeyBCVOQKCAFMWIEC-UHFFFAOYSA-N
XLogP5.33
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one?
The IUPAC name of 1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one (CID 130318386) is 1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one.
What is the SMILES notation for 1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one?
The canonical SMILES for 1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one is CCOP(=O)(OCC)C(Nc1ncc(-c2ccccc2)nc1Cc1ccccc1)C(C)=O.
What is the InChIKey of 1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one?
The InChIKey is BCVOQKCAFMWIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N3O4P/c1-4-30-32(29,31-5-2)24(18(3)28)27-23-21(16-19-12-8-6-9-13-19)26-22(17-25-23)20-14-10-7-11-15-20/h6-15,17,24H,4-5,16H2,1-3H3,(H,25,27).
What are the key properties of 1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one?
1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one has a molecular weight of 453.48 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-benzyl-5-phenylpyrazin-2-yl)amino]-1-diethoxyphosphorylpropan-2-one is sourced from PubChem (CID 130318386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).