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

C33H44N8S — CID 133197337

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

1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (PubChem CID 133197337) has the molecular formula C33H44N8S and a molecular weight of 584.84 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
• PubChem CID: 133197337
• Molecular Formula: C33H44N8S
• Molecular Weight: 584.84 g/mol
• Exact Mass: 584.34
• IUPAC Name: 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
• SMILES: CC1CC(C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccc(N4CCCC4)cc3)n2)C1
• InChI: InChI=1S/C33H44N8S/c1-25-20-26(2)24-41(23-25)31-21-30(40-18-16-39(17-19-40)28-8-4-3-5-9-28)35-32(36-31)37-33(42)34-22-27-10-12-29(13-11-27)38-14-6-7-15-38/h3-5,8-13,21,25-26H,6-7,14-20,22-24H2,1-2H3,(H2,34,35,36,37,42)
• InChIKey: VEESYYSYBSJYMB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 62.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.84
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (CID 133197337) is 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.

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

The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is CC1CC(C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccc(N4CCCC4)cc3)n2)C1.

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

The InChIKey is VEESYYSYBSJYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8S/c1-25-20-26(2)24-41(23-25)31-21-30(40-18-16-39(17-19-40)28-8-4-3-5-9-28)35-32(36-31)37-33(42)34-22-27-10-12-29(13-11-27)38-14-6-7-15-38/h3-5,8-13,21,25-26H,6-7,14-20,22-24H2,1-2H3,(H2,34,35,36,37,42).

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

1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea has a molecular weight of 584.84 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 133197337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).