1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

C32H33N7O2S — CID 100791861

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100791861) has the molecular formula C32H33N7O2S and a molecular weight of 579.73 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 100791861
• Molecular Formula: C32H33N7O2S
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.24
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1
• InChI: InChI=1S/C32H33N7O2S/c42-32(33-20-23-10-11-27-28(18-23)41-17-16-40-27)36-31-34-29(38-14-12-37(13-15-38)26-8-2-1-3-9-26)19-30(35-31)39-21-24-6-4-5-7-25(24)22-39/h1-11,18-19H,12-17,20-22H2,(H2,33,34,35,36,42)
• InChIKey: LKJJKKXIGWPZIP-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 78.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 100791861) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The InChIKey is LKJJKKXIGWPZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2S/c42-32(33-20-23-10-11-27-28(18-23)41-17-16-40-27)36-31-34-29(38-14-12-37(13-15-38)26-8-2-1-3-9-26)19-30(35-31)39-21-24-6-4-5-7-25(24)22-39/h1-11,18-19H,12-17,20-22H2,(H2,33,34,35,36,42).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 579.73 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100791861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).