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

C19H22N6O3S2 — CID 2501656

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

6-amino-1-benzyl-3-methyl-5-[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 2501656) has the molecular formula C19H22N6O3S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-methyl-5-[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-benzyl-3-methyl-5-[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• PubChem CID: 2501656
• Molecular Formula: C19H22N6O3S2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.12
• IUPAC Name: 6-amino-1-benzyl-3-methyl-5-[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• SMILES: CC(C)Nc1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)s1
• InChI: InChI=1S/C19H22N6O3S2/c1-11(2)21-17-22-23-18(30-17)29-10-13(26)14-15(20)25(19(28)24(3)16(14)27)9-12-7-5-4-6-8-12/h4-8,11H,9-10,20H2,1-3H3,(H,21,22)
• InChIKey: OGOGCOROTDLCTB-UHFFFAOYSA-N
• XLogP: 1.82
• 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	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-amino-1-benzyl-3-methyl-5-[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 2501656) is 6-amino-1-benzyl-3-methyl-5-[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-1-benzyl-3-methyl-5-[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is CC(C)Nc1nnc(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)s1.

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

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

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

6-amino-1-benzyl-3-methyl-5-[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 446.56 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-benzyl-3-methyl-5-[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2501656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).