[4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C34H35ClN6O3S — CID 4019967

About [4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 4019967) has the molecular formula C34H35ClN6O3S and a molecular weight of 643.21 g/mol. Its IUPAC name is [4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 4019967
• Molecular Formula: C34H35ClN6O3S
• Molecular Weight: 643.21 g/mol
• Exact Mass: 642.22
• IUPAC Name: [4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: O=C(c1ccc(CSc2nc(Cl)cc(N3CCC(Cc4ccccc4)CC3)n2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C34H35ClN6O3S/c35-31-23-32(39-16-14-26(15-17-39)22-25-4-2-1-3-5-25)37-34(36-31)45-24-27-6-8-28(9-7-27)33(42)40-20-18-38(19-21-40)29-10-12-30(13-11-29)41(43)44/h1-13,23,26H,14-22,24H2
• InChIKey: QURWTXHNPRGQJR-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 95.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.21
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 4019967) is [4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1ccc(CSc2nc(Cl)cc(N3CCC(Cc4ccccc4)CC3)n2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of [4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The InChIKey is QURWTXHNPRGQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN6O3S/c35-31-23-32(39-16-14-26(15-17-39)22-25-4-2-1-3-5-25)37-34(36-31)45-24-27-6-8-28(9-7-27)33(42)40-20-18-38(19-21-40)29-10-12-30(13-11-29)41(43)44/h1-13,23,26H,14-22,24H2.

What are the key properties of [4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

[4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 643.21 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4019967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).