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

C19H22N6O4S — CID 30908873

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

6-amino-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 30908873) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
• PubChem CID: 30908873
• Molecular Formula: C19H22N6O4S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.14
• IUPAC Name: 6-amino-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
• SMILES: C=CCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nnc1-c1ccco1
• InChI: InChI=1S/C19H22N6O4S/c1-4-7-24-16(13-6-5-8-29-13)22-23-19(24)30-10-12(26)14-15(20)25(9-11(2)3)18(28)21-17(14)27/h4-6,8,11H,1,7,9-10,20H2,2-3H3,(H,21,27,28)
• InChIKey: BWNHOFQCWOJMHG-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 141.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
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-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 30908873) is 6-amino-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione is C=CCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nnc1-c1ccco1.

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

The InChIKey is BWNHOFQCWOJMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S/c1-4-7-24-16(13-6-5-8-29-13)22-23-19(24)30-10-12(26)14-15(20)25(9-11(2)3)18(28)21-17(14)27/h4-6,8,11H,1,7,9-10,20H2,2-3H3,(H,21,27,28).

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

6-amino-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 430.49 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 30908873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).