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

C27H37ClN6O2S — CID 133178963

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

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea (PubChem CID 133178963) has the molecular formula C27H37ClN6O2S and a molecular weight of 545.15 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
• PubChem CID: 133178963
• Molecular Formula: C27H37ClN6O2S
• Molecular Weight: 545.15 g/mol
• Exact Mass: 544.24
• IUPAC Name: 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
• SMILES: CC1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)n2)C1
• InChI: InChI=1S/C27H37ClN6O2S/c1-20-3-2-10-34(18-20)24-17-23(33-11-15-36-16-12-33)30-25(31-24)32-26(37)29-19-27(8-13-35-14-9-27)21-4-6-22(28)7-5-21/h4-7,17,20H,2-3,8-16,18-19H2,1H3,(H2,29,30,31,32,37)
• InChIKey: FPGNSFJGRQGULM-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 74.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.15
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea (CID 133178963) is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea is CC1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)n2)C1.

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

The InChIKey is FPGNSFJGRQGULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6O2S/c1-20-3-2-10-34(18-20)24-17-23(33-11-15-36-16-12-33)30-25(31-24)32-26(37)29-19-27(8-13-35-14-9-27)21-4-6-22(28)7-5-21/h4-7,17,20H,2-3,8-16,18-19H2,1H3,(H2,29,30,31,32,37).

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

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea has a molecular weight of 545.15 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 133178963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).