6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

C24H22Cl2N6O5S — CID 2508350

About 6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2508350) has the molecular formula C24H22Cl2N6O5S and a molecular weight of 577.45 g/mol. Its IUPAC name is 6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 2508350
• Molecular Formula: C24H22Cl2N6O5S
• Molecular Weight: 577.45 g/mol
• Exact Mass: 576.07
• IUPAC Name: 6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: COc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2cc(Cl)ccc2OC)cc1Cl
• InChI: InChI=1S/C24H22Cl2N6O5S/c1-30-20(27)19(22(34)31(2)24(30)35)16(33)11-38-23-29-28-21(14-9-12(25)5-7-17(14)36-3)32(23)13-6-8-18(37-4)15(26)10-13/h5-10H,11,27H2,1-4H3
• InChIKey: BVHGWEKCENVZBZ-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 136.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.45
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2508350) is 6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nnc2-c2cc(Cl)ccc2OC)cc1Cl.

What is the InChIKey of 6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is BVHGWEKCENVZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O5S/c1-30-20(27)19(22(34)31(2)24(30)35)16(33)11-38-23-29-28-21(14-9-12(25)5-7-17(14)36-3)32(23)13-6-8-18(37-4)15(26)10-13/h5-10H,11,27H2,1-4H3.

What are the key properties of 6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione?

6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 577.45 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2508350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).