6-amino-5-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione

C18H19FN6O4S2 — CID 42045390

About 6-amino-5-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione

6-amino-5-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione (PubChem CID 42045390) has the molecular formula C18H19FN6O4S2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 6-amino-5-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
• PubChem CID: 42045390
• Molecular Formula: C18H19FN6O4S2
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.09
• IUPAC Name: 6-amino-5-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
• SMILES: COCCn1c(N)c(C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H19FN6O4S2/c1-29-7-6-25-14(20)13(15(27)22-17(25)28)12(26)9-30-18-24-23-16(31-18)21-8-10-2-4-11(19)5-3-10/h2-5H,6-9,20H2,1H3,(H,21,23)(H,22,27,28)
• InChIKey: JFMUYBSHWDANNY-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 144.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-amino-5-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione (CID 42045390) is 6-amino-5-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione.

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

The canonical SMILES for 6-amino-5-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione is COCCn1c(N)c(C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c(=O)[nH]c1=O.

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

The InChIKey is JFMUYBSHWDANNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O4S2/c1-29-7-6-25-14(20)13(15(27)22-17(25)28)12(26)9-30-18-24-23-16(31-18)21-8-10-2-4-11(19)5-3-10/h2-5H,6-9,20H2,1H3,(H,21,23)(H,22,27,28).

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

6-amino-5-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione has a molecular weight of 466.52 g/mol, XLogP of 1.34, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 42045390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).