3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

C19H23N7O5S — CID 24652063

About 3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (PubChem CID 24652063) has the molecular formula C19H23N7O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 24652063
• Molecular Formula: C19H23N7O5S
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.15
• IUPAC Name: 3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
• SMILES: CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N7O5S/c1-10(2)8-26-15(21)14(17(29)22-18(26)30)11(27)9-32-19-24-23-16(12-4-3-7-31-12)25(19)6-5-13(20)28/h3-4,7,10H,5-6,8-9,21H2,1-2H3,(H2,20,28)(H,22,29,30)
• InChIKey: MLNSIJVTKTYHLJ-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 184.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.50
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of 3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (CID 24652063) is 3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for 3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for 3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is CC(C)Cn1c(N)c(C(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)c(=O)[nH]c1=O.

What is the InChIKey of 3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?

The InChIKey is MLNSIJVTKTYHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O5S/c1-10(2)8-26-15(21)14(17(29)22-18(26)30)11(27)9-32-19-24-23-16(12-4-3-7-31-12)25(19)6-5-13(20)28/h3-4,7,10H,5-6,8-9,21H2,1-2H3,(H2,20,28)(H,22,29,30).

What are the key properties of 3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?

3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide has a molecular weight of 461.50 g/mol, XLogP of 0.48, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 24652063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).