6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

C22H25ClN6O3S — CID 3310036

About 6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 3310036) has the molecular formula C22H25ClN6O3S and a molecular weight of 489.00 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
• PubChem CID: 3310036
• Molecular Formula: C22H25ClN6O3S
• Molecular Weight: 489.00 g/mol
• Exact Mass: 488.14
• IUPAC Name: 6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
• SMILES: C=CCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C22H25ClN6O3S/c1-5-10-28-19(14-6-8-15(23)9-7-14)25-26-21(28)33-12-16(30)17-18(24)29(11-13(2)3)22(32)27(4)20(17)31/h5-9,13H,1,10-12,24H2,2-4H3
• InChIKey: RYZBRBKYJHDUIK-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 117.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.00
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 3310036) is 6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is C=CCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(C)c2=O)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of 6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

The InChIKey is RYZBRBKYJHDUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3S/c1-5-10-28-19(14-6-8-15(23)9-7-14)25-26-21(28)33-12-16(30)17-18(24)29(11-13(2)3)22(32)27(4)20(17)31/h5-9,13H,1,10-12,24H2,2-4H3.

What are the key properties of 6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 489.00 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3310036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).