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

C19H22N6O3S2 — CID 3947933

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

6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 3947933) has the molecular formula C19H22N6O3S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
• PubChem CID: 3947933
• Molecular Formula: C19H22N6O3S2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.12
• IUPAC Name: 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
• SMILES: CC(C)Cn1c(N)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(=O)n(C)c1=O
• InChI: InChI=1S/C19H22N6O3S2/c1-11(2)9-25-15(20)14(16(27)24(3)19(25)28)13(26)10-29-18-23-22-17(30-18)21-12-7-5-4-6-8-12/h4-8,11H,9-10,20H2,1-3H3,(H,21,22)
• InChIKey: YRKFUNBFUSHKDE-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 124.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 3947933) is 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is CC(C)Cn1c(N)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(=O)n(C)c1=O.

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

The InChIKey is YRKFUNBFUSHKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S2/c1-11(2)9-25-15(20)14(16(27)24(3)19(25)28)13(26)10-29-18-23-22-17(30-18)21-12-7-5-4-6-8-12/h4-8,11H,9-10,20H2,1-3H3,(H,21,22).

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

6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 446.56 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3947933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).