6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

C18H22N6O4S2 — CID 46531106

About 6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 46531106) has the molecular formula C18H22N6O4S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
• PubChem CID: 46531106
• Molecular Formula: C18H22N6O4S2
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.11
• IUPAC Name: 6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
• SMILES: Cc1nc(C)c(-c2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)o2)s1
• InChI: InChI=1S/C18H22N6O4S2/c1-8(2)6-24-14(19)12(16(26)23(5)18(24)27)11(25)7-29-17-22-21-15(28-17)13-9(3)20-10(4)30-13/h8H,6-7,19H2,1-5H3
• InChIKey: RVWRMRISYOAVBW-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 138.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 46531106) is 6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is Cc1nc(C)c(-c2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)o2)s1.

What is the InChIKey of 6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

The InChIKey is RVWRMRISYOAVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S2/c1-8(2)6-24-14(19)12(16(26)23(5)18(24)27)11(25)7-29-17-22-21-15(28-17)13-9(3)20-10(4)30-13/h8H,6-7,19H2,1-5H3.

What are the key properties of 6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 450.55 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 46531106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).