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

C18H18N6O4S — CID 30908809

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

6-amino-1-cyclopropyl-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 30908809) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-cyclopropyl-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• PubChem CID: 30908809
• Molecular Formula: C18H18N6O4S
• Molecular Weight: 414.45 g/mol
• Exact Mass: 414.11
• IUPAC Name: 6-amino-1-cyclopropyl-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• SMILES: C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccco1
• InChI: InChI=1S/C18H18N6O4S/c1-2-7-23-15(12-4-3-8-28-12)21-22-18(23)29-9-11(25)13-14(19)24(10-5-6-10)17(27)20-16(13)26/h2-4,8,10H,1,5-7,9,19H2,(H,20,26,27)
• InChIKey: LBWOFPFQPIKXSW-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 141.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.45
LogP ≤ 5	1.47
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-1-cyclopropyl-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 30908809) is 6-amino-1-cyclopropyl-5-[2-[[5-(furan-2-yl)-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-cyclopropyl-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccco1.

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

The InChIKey is LBWOFPFQPIKXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c1-2-7-23-15(12-4-3-8-28-12)21-22-18(23)29-9-11(25)13-14(19)24(10-5-6-10)17(27)20-16(13)26/h2-4,8,10H,1,5-7,9,19H2,(H,20,26,27).

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

6-amino-1-cyclopropyl-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 414.45 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-cyclopropyl-5-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 30908809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).