1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea

C25H33ClN6OS — CID 100789777

About 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea (PubChem CID 100789777) has the molecular formula C25H33ClN6OS and a molecular weight of 501.10 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea.

Molecular Properties

• Compound Name: 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
• PubChem CID: 100789777
• Molecular Formula: C25H33ClN6OS
• Molecular Weight: 501.10 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
• SMILES: S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1nc(N2CCCC2)cc(N2CCCC2)n1
• InChI: InChI=1S/C25H33ClN6OS/c26-20-7-5-6-19(16-20)25(8-14-33-15-9-25)18-27-24(34)30-23-28-21(31-10-1-2-11-31)17-22(29-23)32-12-3-4-13-32/h5-7,16-17H,1-4,8-15,18H2,(H2,27,28,29,30,34)
• InChIKey: XHSCPGHMCYHCDH-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.10
LogP ≤ 5	4.37
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-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea?

The IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea (CID 100789777) is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea.

What is the SMILES notation for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea?

The canonical SMILES for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea is S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1nc(N2CCCC2)cc(N2CCCC2)n1.

What is the InChIKey of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea?

The InChIKey is XHSCPGHMCYHCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6OS/c26-20-7-5-6-19(16-20)25(8-14-33-15-9-25)18-27-24(34)30-23-28-21(31-10-1-2-11-31)17-22(29-23)32-12-3-4-13-32/h5-7,16-17H,1-4,8-15,18H2,(H2,27,28,29,30,34).

What are the key properties of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea?

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea has a molecular weight of 501.10 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100789777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).