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

C28H29N7OS — CID 100778736

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

1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 100778736) has the molecular formula C28H29N7OS and a molecular weight of 511.66 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
• PubChem CID: 100778736
• Molecular Formula: C28H29N7OS
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.22
• IUPAC Name: 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
• SMILES: S=C(NCc1ccco1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1
• InChI: InChI=1S/C28H29N7OS/c37-28(29-18-24-11-6-16-36-24)32-27-30-25(34-14-12-33(13-15-34)23-9-2-1-3-10-23)17-26(31-27)35-19-21-7-4-5-8-22(21)20-35/h1-11,16-17H,12-15,18-20H2,(H2,29,30,31,32,37)
• InChIKey: QXHJIMYURHBWIA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 72.70 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	511.66
LogP ≤ 5	4.40
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-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea?

The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea (CID 100778736) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea.

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

The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccco1)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1.

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

The InChIKey is QXHJIMYURHBWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7OS/c37-28(29-18-24-11-6-16-36-24)32-27-30-25(34-14-12-33(13-15-34)23-9-2-1-3-10-23)17-26(31-27)35-19-21-7-4-5-8-22(21)20-35/h1-11,16-17H,12-15,18-20H2,(H2,29,30,31,32,37).

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

1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 511.66 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 100778736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).