2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide

C26H17Cl4N7O3 — CID 23483166

About 2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide

2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23483166) has the molecular formula C26H17Cl4N7O3 and a molecular weight of 617.28 g/mol. Its IUPAC name is 2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

• Compound Name: 2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide
• PubChem CID: 23483166
• Molecular Formula: C26H17Cl4N7O3
• Molecular Weight: 617.28 g/mol
• Exact Mass: 615.01
• IUPAC Name: 2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide
• SMILES: Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C26H17Cl4N7O3/c1-13-8-18(19(11-31)14-2-4-15(27)5-3-14)21(30)10-22(13)34-24-23(37(39)40)25(33-12-32-24)35-36-26(38)17-7-6-16(28)9-20(17)29/h2-10,12,19H,1H3,(H,36,38)(H2,32,33,34,35)
• InChIKey: VGDPMBRZJZHYOI-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.28
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide?

The IUPAC name of 2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 23483166) is 2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide.

What is the SMILES notation for 2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide?

The canonical SMILES for 2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1Nc1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-].

What is the InChIKey of 2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide?

The InChIKey is VGDPMBRZJZHYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl4N7O3/c1-13-8-18(19(11-31)14-2-4-15(27)5-3-14)21(30)10-22(13)34-24-23(37(39)40)25(33-12-32-24)35-36-26(38)17-7-6-16(28)9-20(17)29/h2-10,12,19H,1H3,(H,36,38)(H2,32,33,34,35).

What are the key properties of 2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide?

2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 617.28 g/mol, XLogP of 7.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N'-[6-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23483166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).