6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

C18H23N7O3S — CID 2094370

About 6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 2094370) has the molecular formula C18H23N7O3S and a molecular weight of 417.50 g/mol. Its IUPAC name is 6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
• PubChem CID: 2094370
• Molecular Formula: C18H23N7O3S
• Molecular Weight: 417.50 g/mol
• Exact Mass: 417.16
• IUPAC Name: 6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
• SMILES: Cc1cc(C)n2nc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)nc2n1
• InChI: InChI=1S/C18H23N7O3S/c1-9(2)7-24-14(19)13(15(27)23(5)18(24)28)12(26)8-29-17-21-16-20-10(3)6-11(4)25(16)22-17/h6,9H,7-8,19H2,1-5H3
• InChIKey: BIZKBCXZQKTQLG-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 130.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.50
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 2094370) is 6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is Cc1cc(C)n2nc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)nc2n1.

What is the InChIKey of 6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

The InChIKey is BIZKBCXZQKTQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3S/c1-9(2)7-24-14(19)13(15(27)23(5)18(24)28)12(26)8-29-17-21-16-20-10(3)6-11(4)25(16)22-17/h6,9H,7-8,19H2,1-5H3.

What are the key properties of 6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione?

6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 417.50 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 2094370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).