1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C36H40ClN7OS — CID 100789641

About 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100789641) has the molecular formula C36H40ClN7OS and a molecular weight of 654.28 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 100789641
• Molecular Formula: C36H40ClN7OS
• Molecular Weight: 654.28 g/mol
• Exact Mass: 653.27
• IUPAC Name: 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1
• InChI: InChI=1S/C36H40ClN7OS/c37-30-12-10-29(11-13-30)36(15-22-45-23-16-36)26-38-35(46)41-34-39-32(43-20-18-42(19-21-43)31-8-2-1-3-9-31)24-33(40-34)44-17-14-27-6-4-5-7-28(27)25-44/h1-13,24H,14-23,25-26H2,(H2,38,39,40,41,46)
• InChIKey: GNRVYKBTJNQOMA-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 68.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.28
LogP ≤ 5	6.05
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-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 100789641) is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1.

What is the InChIKey of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The InChIKey is GNRVYKBTJNQOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN7OS/c37-30-12-10-29(11-13-30)36(15-22-45-23-16-36)26-38-35(46)41-34-39-32(43-20-18-42(19-21-43)31-8-2-1-3-9-31)24-33(40-34)44-17-14-27-6-4-5-7-28(27)25-44/h1-13,24H,14-23,25-26H2,(H2,38,39,40,41,46).

What are the key properties of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 654.28 g/mol, XLogP of 6.05, 7 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-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100789641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).