cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H20IN3O5S — CID 143979858

About cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 143979858) has the molecular formula C20H20IN3O5S and a molecular weight of 541.37 g/mol. Its IUPAC name is cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 143979858
• Molecular Formula: C20H20IN3O5S
• Molecular Weight: 541.37 g/mol
• Exact Mass: 541.02
• IUPAC Name: cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: O=C1NC(C#CSI)=C(C(=O)OCC2CCCCC2)C(c2cccc([N+](=O)[O-])c2)N1
• InChI: InChI=1S/C20H20IN3O5S/c21-30-10-9-16-17(19(25)29-12-13-5-2-1-3-6-13)18(23-20(26)22-16)14-7-4-8-15(11-14)24(27)28/h4,7-8,11,13,18H,1-3,5-6,12H2,(H2,22,23,26)
• InChIKey: UCXVZKTVRXXSKC-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.37
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 143979858) is cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is O=C1NC(C#CSI)=C(C(=O)OCC2CCCCC2)C(c2cccc([N+](=O)[O-])c2)N1.

What is the InChIKey of cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is UCXVZKTVRXXSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O5S/c21-30-10-9-16-17(19(25)29-12-13-5-2-1-3-6-13)18(23-20(26)22-16)14-7-4-8-15(11-14)24(27)28/h4,7-8,11,13,18H,1-3,5-6,12H2,(H2,22,23,26).

What are the key properties of cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 541.37 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexylmethyl 6-(2-iodosulfanylethynyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 143979858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).