1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea

C31H35N9S — CID 100782417

About 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 100782417) has the molecular formula C31H35N9S and a molecular weight of 565.75 g/mol. Its IUPAC name is 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
• PubChem CID: 100782417
• Molecular Formula: C31H35N9S
• Molecular Weight: 565.75 g/mol
• Exact Mass: 565.27
• IUPAC Name: 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
• SMILES: S=C(NCc1cccnc1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1
• InChI: InChI=1S/C31H35N9S/c41-31(33-24-25-8-7-13-32-23-25)36-30-34-28(39-18-14-37(15-19-39)26-9-3-1-4-10-26)22-29(35-30)40-20-16-38(17-21-40)27-11-5-2-6-12-27/h1-13,22-23H,14-21,24H2,(H2,33,34,35,36,41)
• InChIKey: BFYLMMYMDKPWIJ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 75.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.75
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?

The IUPAC name of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea (CID 100782417) is 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea.

What is the SMILES notation for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?

The canonical SMILES for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea is S=C(NCc1cccnc1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1.

What is the InChIKey of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?

The InChIKey is BFYLMMYMDKPWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9S/c41-31(33-24-25-8-7-13-32-23-25)36-30-34-28(39-18-14-37(15-19-39)26-9-3-1-4-10-26)22-29(35-30)40-20-16-38(17-21-40)27-11-5-2-6-12-27/h1-13,22-23H,14-21,24H2,(H2,33,34,35,36,41).

What are the key properties of 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea?

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 565.75 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 100782417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).