1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea

C29H41ClN6OS — CID 133178980

About 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea

1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea (PubChem CID 133178980) has the molecular formula C29H41ClN6OS and a molecular weight of 557.21 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
• PubChem CID: 133178980
• Molecular Formula: C29H41ClN6OS
• Molecular Weight: 557.21 g/mol
• Exact Mass: 556.28
• IUPAC Name: 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
• SMILES: CC1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1
• InChI: InChI=1S/C29H41ClN6OS/c1-22-8-4-7-17-36(22)26-20-25(35-15-5-2-3-6-16-35)32-27(33-26)34-28(38)31-21-29(13-18-37-19-14-29)23-9-11-24(30)12-10-23/h9-12,20,22H,2-8,13-19,21H2,1H3,(H2,31,32,33,34,38)
• InChIKey: FCLPZGOHVJBXFB-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 65.55 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	557.21
LogP ≤ 5	5.92
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-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea?

The IUPAC name of 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea (CID 133178980) is 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea.

What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea?

The canonical SMILES for 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea is CC1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1.

What is the InChIKey of 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea?

The InChIKey is FCLPZGOHVJBXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN6OS/c1-22-8-4-7-17-36(22)26-20-25(35-15-5-2-3-6-16-35)32-27(33-26)34-28(38)31-21-29(13-18-37-19-14-29)23-9-11-24(30)12-10-23/h9-12,20,22H,2-8,13-19,21H2,1H3,(H2,31,32,33,34,38).

What are the key properties of 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea?

1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea has a molecular weight of 557.21 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea is sourced from PubChem (CID 133178980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).