5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile

C20H17N9O2 — CID 108778836

About 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile

5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile (PubChem CID 108778836) has the molecular formula C20H17N9O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile
• PubChem CID: 108778836
• Molecular Formula: C20H17N9O2
• Molecular Weight: 415.42 g/mol
• Exact Mass: 415.15
• IUPAC Name: 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile
• SMILES: Cc1cc(C)c2nc(-n3ncc(C#N)c3Nc3ncnc(N)c3[N+](=O)[O-])cc(C)c2c1
• InChI: InChI=1S/C20H17N9O2/c1-10-4-12(3)16-14(5-10)11(2)6-15(26-16)28-20(13(7-21)8-25-28)27-19-17(29(30)31)18(22)23-9-24-19/h4-6,8-9H,1-3H3,(H3,22,23,24,27)
• InChIKey: ZTBKMPZNHCGRSM-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 161.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.42
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile?

The IUPAC name of 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile (CID 108778836) is 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile is Cc1cc(C)c2nc(-n3ncc(C#N)c3Nc3ncnc(N)c3[N+](=O)[O-])cc(C)c2c1.

What is the InChIKey of 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile?

The InChIKey is ZTBKMPZNHCGRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N9O2/c1-10-4-12(3)16-14(5-10)11(2)6-15(26-16)28-20(13(7-21)8-25-28)27-19-17(29(30)31)18(22)23-9-24-19/h4-6,8-9H,1-3H3,(H3,22,23,24,27).

What are the key properties of 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile?

5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile has a molecular weight of 415.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-(4,6,8-trimethylquinolin-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 108778836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).