2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine

C22H16Cl2N12O2 — CID 159993159

About 2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine

2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine (PubChem CID 159993159) has the molecular formula C22H16Cl2N12O2 and a molecular weight of 551.36 g/mol. Its IUPAC name is 2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine.

Molecular Properties

• Compound Name: 2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine
• PubChem CID: 159993159
• Molecular Formula: C22H16Cl2N12O2
• Molecular Weight: 551.36 g/mol
• Exact Mass: 550.09
• IUPAC Name: 2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine
• SMILES: Nc1cnc(Cl)nc1Nc1ccc2[nH]ncc2c1.O=[N+]([O-])c1cnc(Cl)nc1Nc1ccc2[nH]ncc2c1
• InChI: InChI=1S/C11H7ClN6O2.C11H9ClN6/c12-11-13-5-9(18(19)20)10(16-11)15-7-1-2-8-6(3-7)4-14-17-8;12-11-14-5-8(13)10(17-11)16-7-1-2-9-6(3-7)4-15-18-9/h1-5H,(H,14,17)(H,13,15,16);1-5H,13H2,(H,15,18)(H,14,16,17)
• InChIKey: OHEZSVDBVMTAAI-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 202.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.36
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	5
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 2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine?

The IUPAC name of 2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine (CID 159993159) is 2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine.

What is the SMILES notation for 2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine?

The canonical SMILES for 2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine is Nc1cnc(Cl)nc1Nc1ccc2[nH]ncc2c1.O=[N+]([O-])c1cnc(Cl)nc1Nc1ccc2[nH]ncc2c1.

What is the InChIKey of 2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine?

The InChIKey is OHEZSVDBVMTAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN6O2.C11H9ClN6/c12-11-13-5-9(18(19)20)10(16-11)15-7-1-2-8-6(3-7)4-14-17-8;12-11-14-5-8(13)10(17-11)16-7-1-2-9-6(3-7)4-15-18-9/h1-5H,(H,14,17)(H,13,15,16);1-5H,13H2,(H,15,18)(H,14,16,17).

What are the key properties of 2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine?

2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine has a molecular weight of 551.36 g/mol, XLogP of 4.99, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-N-(1H-indazol-5-yl)pyrimidine-4,5-diamine;N-(2-chloro-5-nitropyrimidin-4-yl)-1H-indazol-5-amine is sourced from PubChem (CID 159993159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).