1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

C28H41N7S — CID 133197324

About 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (PubChem CID 133197324) has the molecular formula C28H41N7S and a molecular weight of 507.75 g/mol. Its IUPAC name is 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
• PubChem CID: 133197324
• Molecular Formula: C28H41N7S
• Molecular Weight: 507.75 g/mol
• Exact Mass: 507.31
• IUPAC Name: 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
• SMILES: CC1CCCN(c2cc(N3CCCC(C)C3)nc(NC(=S)NCc3ccc(N4CCCC4)cc3)n2)C1
• InChI: InChI=1S/C28H41N7S/c1-21-7-5-15-34(19-21)25-17-26(35-16-6-8-22(2)20-35)31-27(30-25)32-28(36)29-18-23-9-11-24(12-10-23)33-13-3-4-14-33/h9-12,17,21-22H,3-8,13-16,18-20H2,1-2H3,(H2,29,30,31,32,36)
• InChIKey: AKICHEZJESVPEK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 59.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.75
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?

The IUPAC name of 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (CID 133197324) is 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.

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

The canonical SMILES for 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is CC1CCCN(c2cc(N3CCCC(C)C3)nc(NC(=S)NCc3ccc(N4CCCC4)cc3)n2)C1.

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

The InChIKey is AKICHEZJESVPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7S/c1-21-7-5-15-34(19-21)25-17-26(35-16-6-8-22(2)20-35)31-27(30-25)32-28(36)29-18-23-9-11-24(12-10-23)33-13-3-4-14-33/h9-12,17,21-22H,3-8,13-16,18-20H2,1-2H3,(H2,29,30,31,32,36).

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

1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea has a molecular weight of 507.75 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 133197324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).