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

C18H18N6O4S — CID 27277598

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

6-amino-1-cyclopropyl-5-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 27277598) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-5-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-cyclopropyl-5-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• PubChem CID: 27277598
• Molecular Formula: C18H18N6O4S
• Molecular Weight: 414.45 g/mol
• Exact Mass: 414.11
• IUPAC Name: 6-amino-1-cyclopropyl-5-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• SMILES: COc1ccccc1-n1cnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H18N6O4S/c1-28-13-5-3-2-4-11(13)23-9-20-22-18(23)29-8-12(25)14-15(19)24(10-6-7-10)17(27)21-16(14)26/h2-5,9-10H,6-8,19H2,1H3,(H,21,26,27)
• InChIKey: VFXUCMTUMQBOJT-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 137.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.45
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-5-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The IUPAC name of 6-amino-1-cyclopropyl-5-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 27277598) is 6-amino-1-cyclopropyl-5-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-1-cyclopropyl-5-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is COc1ccccc1-n1cnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O.

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

The InChIKey is VFXUCMTUMQBOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c1-28-13-5-3-2-4-11(13)23-9-20-22-18(23)29-8-12(25)14-15(19)24(10-6-7-10)17(27)21-16(14)26/h2-5,9-10H,6-8,19H2,1H3,(H,21,26,27).

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

6-amino-1-cyclopropyl-5-[2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 414.45 g/mol, XLogP of 1.02, 7 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-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 27277598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).