1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C29H36ClN7S — CID 133197153

About 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133197153) has the molecular formula C29H36ClN7S and a molecular weight of 550.18 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 133197153
• Molecular Formula: C29H36ClN7S
• Molecular Weight: 550.18 g/mol
• Exact Mass: 549.24
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: CC1CC(C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1
• InChI: InChI=1S/C29H36ClN7S/c1-21-16-22(2)20-37(19-21)27-17-26(36-14-12-35(13-15-36)25-6-4-3-5-7-25)32-28(33-27)34-29(38)31-18-23-8-10-24(30)11-9-23/h3-11,17,21-22H,12-16,18-20H2,1-2H3,(H2,31,32,33,34,38)
• InChIKey: IKMQKHVQEPWEIX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 59.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.18
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 133197153) is 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is CC1CC(C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccc(Cl)cc3)n2)C1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The InChIKey is IKMQKHVQEPWEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7S/c1-21-16-22(2)20-37(19-21)27-17-26(36-14-12-35(13-15-36)25-6-4-3-5-7-25)32-28(33-27)34-29(38)31-18-23-8-10-24(30)11-9-23/h3-11,17,21-22H,12-16,18-20H2,1-2H3,(H2,31,32,33,34,38).

What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 550.18 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133197153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).