4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C16H13ClN8O5S — CID 22533936

About 4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 22533936) has the molecular formula C16H13ClN8O5S and a molecular weight of 464.85 g/mol. Its IUPAC name is 4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

• Compound Name: 4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
• PubChem CID: 22533936
• Molecular Formula: C16H13ClN8O5S
• Molecular Weight: 464.85 g/mol
• Exact Mass: 464.04
• IUPAC Name: 4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
• SMILES: Cc1nc(Nc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])sc1C
• InChI: InChI=1S/C16H13ClN8O5S/c1-7-8(2)31-16(20-7)21-13-12(25(29)30)14(19-6-18-13)22-23-15(26)9-3-4-10(17)11(5-9)24(27)28/h3-6H,1-2H3,(H,23,26)(H2,18,19,20,21,22)
• InChIKey: SHWUTOSAQPEXJN-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 178.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.85
LogP ≤ 5	3.52
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-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?

The IUPAC name of 4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 22533936) is 4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

What is the SMILES notation for 4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?

The canonical SMILES for 4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is Cc1nc(Nc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])sc1C.

What is the InChIKey of 4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?

The InChIKey is SHWUTOSAQPEXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN8O5S/c1-7-8(2)31-16(20-7)21-13-12(25(29)30)14(19-6-18-13)22-23-15(26)9-3-4-10(17)11(5-9)24(27)28/h3-6H,1-2H3,(H,23,26)(H2,18,19,20,21,22).

What are the key properties of 4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?

4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 464.85 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 22533936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).