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

C23H28N6O4S — CID 16541226

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

6-amino-3-methyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (PubChem CID 16541226) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 6-amino-3-methyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-3-methyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
• PubChem CID: 16541226
• Molecular Formula: C23H28N6O4S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.19
• IUPAC Name: 6-amino-3-methyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
• SMILES: C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c(N)n(CCC)c(=O)n(C)c1=O
• InChI: InChI=1S/C23H28N6O4S/c1-5-10-28-18(13-33-16-9-7-8-15(3)12-16)25-26-22(28)34-14-17(30)19-20(24)29(11-6-2)23(32)27(4)21(19)31/h5,7-9,12H,1,6,10-11,13-14,24H2,2-4H3
• InChIKey: CLZUWFAZNQZASM-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 127.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-amino-3-methyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione (CID 16541226) is 6-amino-3-methyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-3-methyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c(N)n(CCC)c(=O)n(C)c1=O.

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

The InChIKey is CLZUWFAZNQZASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-5-10-28-18(13-33-16-9-7-8-15(3)12-16)25-26-22(28)34-14-17(30)19-20(24)29(11-6-2)23(32)27(4)21(19)31/h5,7-9,12H,1,6,10-11,13-14,24H2,2-4H3.

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

6-amino-3-methyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione has a molecular weight of 484.58 g/mol, XLogP of 2.18, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-methyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 16541226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).