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

C21H24N6O4S — CID 2521379

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

6-amino-1,3-dimethyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 2521379) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1,3-dimethyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• PubChem CID: 2521379
• Molecular Formula: C21H24N6O4S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.16
• IUPAC Name: 6-amino-1,3-dimethyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• SMILES: C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
• InChI: InChI=1S/C21H24N6O4S/c1-5-9-27-16(11-31-14-8-6-7-13(2)10-14)23-24-20(27)32-12-15(28)17-18(22)25(3)21(30)26(4)19(17)29/h5-8,10H,1,9,11-12,22H2,2-4H3
• InChIKey: JKOHUZIGJPAKPV-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 127.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	1.31
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-1,3-dimethyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The IUPAC name of 6-amino-1,3-dimethyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 2521379) is 6-amino-1,3-dimethyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

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

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

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

The InChIKey is JKOHUZIGJPAKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-5-9-27-16(11-31-14-8-6-7-13(2)10-14)23-24-20(27)32-12-15(28)17-18(22)25(3)21(30)26(4)19(17)29/h5-8,10H,1,9,11-12,22H2,2-4H3.

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

6-amino-1,3-dimethyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 456.53 g/mol, XLogP of 1.31, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1,3-dimethyl-5-[2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2521379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).