2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide

C31H36ClN5O2S — CID 43821652

About 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide

2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 43821652) has the molecular formula C31H36ClN5O2S and a molecular weight of 578.18 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 43821652
• Molecular Formula: C31H36ClN5O2S
• Molecular Weight: 578.18 g/mol
• Exact Mass: 577.23
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2ccc(Cl)cc2)C(C(=O)Nc2ccc(N(C)C)cc2)C2CC=CCC2)n1
• InChI: InChI=1S/C31H36ClN5O2S/c1-21-18-22(2)34-31(33-21)40-20-28(38)37(19-23-10-12-25(32)13-11-23)29(24-8-6-5-7-9-24)30(39)35-26-14-16-27(17-15-26)36(3)4/h5-6,10-18,24,29H,7-9,19-20H2,1-4H3,(H,35,39)
• InChIKey: QIWXVRIAOHTKGP-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.18
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide (CID 43821652) is 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccc(Cl)cc2)C(C(=O)Nc2ccc(N(C)C)cc2)C2CC=CCC2)n1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide?

The InChIKey is QIWXVRIAOHTKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O2S/c1-21-18-22(2)34-31(33-21)40-20-28(38)37(19-23-10-12-25(32)13-11-23)29(24-8-6-5-7-9-24)30(39)35-26-14-16-27(17-15-26)36(3)4/h5-6,10-18,24,29H,7-9,19-20H2,1-4H3,(H,35,39).

What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide?

2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 578.18 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-yl-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 43821652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).