6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione

C25H32N6O3S — CID 16541159

About 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione

6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione (PubChem CID 16541159) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
• PubChem CID: 16541159
• Molecular Formula: C25H32N6O3S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.23
• IUPAC Name: 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione
• SMILES: C=CCn1c(SCC(=O)c2c(N)n(CCC)c(=O)n(C)c2=O)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H32N6O3S/c1-7-13-30-20(26)19(22(33)29(6)24(30)34)18(32)15-35-23-28-27-21(31(23)14-8-2)16-9-11-17(12-10-16)25(3,4)5/h8-12H,2,7,13-15,26H2,1,3-6H3
• InChIKey: QUHVRCXTJQKCFR-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 117.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	3.26
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-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione (CID 16541159) is 6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione.

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

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

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

The InChIKey is QUHVRCXTJQKCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-7-13-30-20(26)19(22(33)29(6)24(30)34)18(32)15-35-23-28-27-21(31(23)14-8-2)16-9-11-17(12-10-16)25(3,4)5/h8-12H,2,7,13-15,26H2,1,3-6H3.

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

6-amino-5-[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione has a molecular weight of 496.64 g/mol, XLogP of 3.26, 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-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 16541159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).