4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine

C16H15N9O3S — CID 170411045

IUPAC4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine
SMILESCNc1nc(-c2cnccn2)nc(N)c1/N=N/c1ccc([N+](=O)[O-])cc1S(C)=O
InChIInChI=1S/C16H15N9O3S/c1-18-16-13(14(17)21-15(22-16)11-8-19-5-6-20-11)24-23-10-4-3-9(25(26)27)7-12(10)29(2)28/h3-8H,1-2H3,(H3,17,18,21,22)/b24-23+
InChIKeyYJOZEDIHBFJYAB-WCWDXBQESA-N
MW413.42 g/mol
LogP2.62
Rot. Bonds6

About 4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine

4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine (PubChem CID 170411045) has the molecular formula C16H15N9O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is 4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine
PubChem CID170411045
Molecular FormulaC16H15N9O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine
SMILESCNc1nc(-c2cnccn2)nc(N)c1/N=N/c1ccc([N+](=O)[O-])cc1S(C)=O
InChIInChI=1S/C16H15N9O3S/c1-18-16-13(14(17)21-15(22-16)11-8-19-5-6-20-11)24-23-10-4-3-9(25(26)27)7-12(10)29(2)28/h3-8H,1-2H3,(H3,17,18,21,22)/b24-23+
InChIKeyYJOZEDIHBFJYAB-WCWDXBQESA-N
XLogP2.62
TPSA174.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine 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 4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine (CID 170411045) is 4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine is CNc1nc(-c2cnccn2)nc(N)c1/N=N/c1ccc([N+](=O)[O-])cc1S(C)=O.
What is the InChIKey of 4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine?
The InChIKey is YJOZEDIHBFJYAB-WCWDXBQESA-N. The full InChI is InChI=1S/C16H15N9O3S/c1-18-16-13(14(17)21-15(22-16)11-8-19-5-6-20-11)24-23-10-4-3-9(25(26)27)7-12(10)29(2)28/h3-8H,1-2H3,(H3,17,18,21,22)/b24-23+.
What are the key properties of 4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine?
4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine has a molecular weight of 413.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-5-[(2-methylsulfinyl-4-nitrophenyl)diazenyl]-2-pyrazin-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 170411045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).