N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide

C28H28ClN7O — CID 19139156

About N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide

N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide (PubChem CID 19139156) has the molecular formula C28H28ClN7O and a molecular weight of 514.03 g/mol. Its IUPAC name is N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide.

Molecular Properties

• Compound Name: N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide
• PubChem CID: 19139156
• Molecular Formula: C28H28ClN7O
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.20
• IUPAC Name: N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide
• SMILES: Nc1c(NNC(=O)C(c2ccccc2)c2ccccc2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C28H28ClN7O/c29-22-12-7-13-23(18-22)35-14-16-36(17-15-35)27-25(30)26(31-19-32-27)33-34-28(37)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18-19,24H,14-17,30H2,(H,34,37)(H,31,32,33)
• InChIKey: IKXRVUUNDOIMRO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 99.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide?

The IUPAC name of N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide (CID 19139156) is N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide.

What is the SMILES notation for N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide?

The canonical SMILES for N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide is Nc1c(NNC(=O)C(c2ccccc2)c2ccccc2)ncnc1N1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide?

The InChIKey is IKXRVUUNDOIMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O/c29-22-12-7-13-23(18-22)35-14-16-36(17-15-35)27-25(30)26(31-19-32-27)33-34-28(37)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18-19,24H,14-17,30H2,(H,34,37)(H,31,32,33).

What are the key properties of N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide?

N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide has a molecular weight of 514.03 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide is sourced from PubChem (CID 19139156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).