4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine

C20H19FN8O2S — CID 155197408

About 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine (PubChem CID 155197408) has the molecular formula C20H19FN8O2S and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine
• PubChem CID: 155197408
• Molecular Formula: C20H19FN8O2S
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.13
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NSCCc2ncc(F)cn2)nnc1-c1ncccn1
• InChI: InChI=1S/C20H19FN8O2S/c1-30-14-5-3-6-15(31-2)17(14)29-19(18-22-8-4-9-23-18)26-27-20(29)28-32-10-7-16-24-11-13(21)12-25-16/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,27,28)
• InChIKey: ONHQBRMZLAZKBP-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine (CID 155197408) is 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NSCCc2ncc(F)cn2)nnc1-c1ncccn1.

What is the InChIKey of 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine?

The InChIKey is ONHQBRMZLAZKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN8O2S/c1-30-14-5-3-6-15(31-2)17(14)29-19(18-22-8-4-9-23-18)26-27-20(29)28-32-10-7-16-24-11-13(21)12-25-16/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,27,28).

What are the key properties of 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine?

4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine has a molecular weight of 454.49 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-N-[2-(5-fluoropyrimidin-2-yl)ethylsulfanyl]-5-pyrimidin-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 155197408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).