2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C33H26N6O2S2 — CID 137154428

About 2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 137154428) has the molecular formula C33H26N6O2S2 and a molecular weight of 602.75 g/mol. Its IUPAC name is 2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
• PubChem CID: 137154428
• Molecular Formula: C33H26N6O2S2
• Molecular Weight: 602.75 g/mol
• Exact Mass: 602.16
• IUPAC Name: 2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
• SMILES: Cc1ccc(-c2nc(SCC3=CCC=C(CSc4nc(-c5ccc(C)cc5)c(C#N)c(=O)[nH]4)C=C3)[nH]c(=O)c2C#N)cc1
• InChI: InChI=1S/C33H26N6O2S2/c1-20-6-12-24(13-7-20)28-26(16-34)30(40)38-32(36-28)42-18-22-4-3-5-23(11-10-22)19-43-33-37-29(27(17-35)31(41)39-33)25-14-8-21(2)9-15-25/h4-15H,3,18-19H2,1-2H3,(H,36,38,40)(H,37,39,41)
• InChIKey: ADHJJKNYXIPIII-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.75
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 137154428) is 2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is Cc1ccc(-c2nc(SCC3=CCC=C(CSc4nc(-c5ccc(C)cc5)c(C#N)c(=O)[nH]4)C=C3)[nH]c(=O)c2C#N)cc1.

What is the InChIKey of 2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?

The InChIKey is ADHJJKNYXIPIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O2S2/c1-20-6-12-24(13-7-20)28-26(16-34)30(40)38-32(36-28)42-18-22-4-3-5-23(11-10-22)19-43-33-37-29(27(17-35)31(41)39-33)25-14-8-21(2)9-15-25/h4-15H,3,18-19H2,1-2H3,(H,36,38,40)(H,37,39,41).

What are the key properties of 2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?

2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 602.75 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]cyclohepta-1,4,6-trien-1-yl]methylsulfanyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 137154428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).