4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine

C25H30N10O2 — CID 141489614

About 4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine

4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine (PubChem CID 141489614) has the molecular formula C25H30N10O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine
• PubChem CID: 141489614
• Molecular Formula: C25H30N10O2
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.26
• IUPAC Name: 4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine
• SMILES: CNc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(Nc2ccccc2-n2cccn2)n1
• InChI: InChI=1S/C25H30N10O2/c1-26-19-16-22(33(4)15-14-32(2)3)23(35(36)37)17-20(19)30-25-27-12-10-24(31-25)29-18-8-5-6-9-21(18)34-13-7-11-28-34/h5-13,16-17,26H,14-15H2,1-4H3,(H2,27,29,30,31)
• InChIKey: XVYCNKOTUPEGAT-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine?

The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine (CID 141489614) is 4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine.

What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine?

The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine is CNc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(Nc2ccccc2-n2cccn2)n1.

What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine?

The InChIKey is XVYCNKOTUPEGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10O2/c1-26-19-16-22(33(4)15-14-32(2)3)23(35(36)37)17-20(19)30-25-27-12-10-24(31-25)29-18-8-5-6-9-21(18)34-13-7-11-28-34/h5-13,16-17,26H,14-15H2,1-4H3,(H2,27,29,30,31).

What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine?

4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine has a molecular weight of 502.58 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(dimethylamino)ethyl]-2-N,4-N-dimethyl-5-nitro-1-N-[4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 141489614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).