2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid

C20H17N9O4 — CID 172739716

About 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid

2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 172739716) has the molecular formula C20H17N9O4 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid
• PubChem CID: 172739716
• Molecular Formula: C20H17N9O4
• Molecular Weight: 447.42 g/mol
• Exact Mass: 447.14
• IUPAC Name: 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid
• SMILES: O=C(O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(-n2cnnc2)cc1
• InChI: InChI=1S/C20H17N9O4/c30-19(31)16-10-24-20(22-8-7-21-17-6-5-15(9-23-17)29(32)33)27-18(16)13-1-3-14(4-2-13)28-11-25-26-12-28/h1-6,9-12H,7-8H2,(H,21,23)(H,30,31)(H,22,24,27)
• InChIKey: IXUQBGGRXZASRI-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 173.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.42
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid (CID 172739716) is 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(-n2cnnc2)cc1.

What is the InChIKey of 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid?

The InChIKey is IXUQBGGRXZASRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N9O4/c30-19(31)16-10-24-20(22-8-7-21-17-6-5-15(9-23-17)29(32)33)27-18(16)13-1-3-14(4-2-13)28-11-25-26-12-28/h1-6,9-12H,7-8H2,(H,21,23)(H,30,31)(H,22,24,27).

What are the key properties of 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid?

2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 447.42 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]-4-[4-(1,2,4-triazol-4-yl)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 172739716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).