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

C21H24N6O3S2 — CID 55996904

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

6-amino-1-benzyl-3-ethyl-5-[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 55996904) has the molecular formula C21H24N6O3S2 and a molecular weight of 472.60 g/mol. Its IUPAC name is 6-amino-1-benzyl-3-ethyl-5-[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-benzyl-3-ethyl-5-[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
• PubChem CID: 55996904
• Molecular Formula: C21H24N6O3S2
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.14
• IUPAC Name: 6-amino-1-benzyl-3-ethyl-5-[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
• SMILES: CCn1c(=O)c(C(=O)CSc2nnc(N3CCCC3)s2)c(N)n(Cc2ccccc2)c1=O
• InChI: InChI=1S/C21H24N6O3S2/c1-2-26-18(29)16(17(22)27(21(26)30)12-14-8-4-3-5-9-14)15(28)13-31-20-24-23-19(32-20)25-10-6-7-11-25/h3-5,8-9H,2,6-7,10-13,22H2,1H3
• InChIKey: PXWDBRJLHLOEGB-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 116.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-amino-1-benzyl-3-ethyl-5-[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione (CID 55996904) is 6-amino-1-benzyl-3-ethyl-5-[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-1-benzyl-3-ethyl-5-[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CSc2nnc(N3CCCC3)s2)c(N)n(Cc2ccccc2)c1=O.

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

The InChIKey is PXWDBRJLHLOEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S2/c1-2-26-18(29)16(17(22)27(21(26)30)12-14-8-4-3-5-9-14)15(28)13-31-20-24-23-19(32-20)25-10-6-7-11-25/h3-5,8-9H,2,6-7,10-13,22H2,1H3.

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

6-amino-1-benzyl-3-ethyl-5-[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 472.60 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-benzyl-3-ethyl-5-[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 55996904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).