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

C33H37N7S — CID 100785623

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea (PubChem CID 100785623) has the molecular formula C33H37N7S and a molecular weight of 563.78 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
• PubChem CID: 100785623
• Molecular Formula: C33H37N7S
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.28
• IUPAC Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
• SMILES: S=C(NCCCc1ccccc1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1
• InChI: InChI=1S/C33H37N7S/c41-33(34-18-9-12-26-10-3-1-4-11-26)37-32-35-30(39-22-20-38(21-23-39)29-15-5-2-6-16-29)24-31(36-32)40-19-17-27-13-7-8-14-28(27)25-40/h1-8,10-11,13-16,24H,9,12,17-23,25H2,(H2,34,35,36,37,41)
• InChIKey: JOWAPUCCRKTYNL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 59.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea?

The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea (CID 100785623) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea.

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

The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea is S=C(NCCCc1ccccc1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1.

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

The InChIKey is JOWAPUCCRKTYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7S/c41-33(34-18-9-12-26-10-3-1-4-11-26)37-32-35-30(39-22-20-38(21-23-39)29-15-5-2-6-16-29)24-31(36-32)40-19-17-27-13-7-8-14-28(27)25-40/h1-8,10-11,13-16,24H,9,12,17-23,25H2,(H2,34,35,36,37,41).

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea has a molecular weight of 563.78 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea is sourced from PubChem (CID 100785623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).