2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine

C24H25FN6O4S — CID 147752796

About 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine

2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (PubChem CID 147752796) has the molecular formula C24H25FN6O4S and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
• PubChem CID: 147752796
• Molecular Formula: C24H25FN6O4S
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.16
• IUPAC Name: 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
• SMILES: COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C24H25FN6O4S/c1-15-8-17(11-26-10-15)24-30-29-22(31(24)23-19(34-3)6-5-7-20(23)35-4)14-36(32,33)16(2)9-21-27-12-18(25)13-28-21/h5-8,10-13,16H,9,14H2,1-4H3/t16-/m0/s1
• InChIKey: HCNLURZCDIYCPC-INIZCTEOSA-N
• XLogP: 3.13
• TPSA: 121.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

The IUPAC name of 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (CID 147752796) is 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.

What is the SMILES notation for 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

The canonical SMILES for 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1cncc(C)c1.

What is the InChIKey of 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

The InChIKey is HCNLURZCDIYCPC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25FN6O4S/c1-15-8-17(11-26-10-15)24-30-29-22(31(24)23-19(34-3)6-5-7-20(23)35-4)14-36(32,33)16(2)9-21-27-12-18(25)13-28-21/h5-8,10-13,16H,9,14H2,1-4H3/t16-/m0/s1.

What are the key properties of 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?

2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine has a molecular weight of 512.57 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is sourced from PubChem (CID 147752796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).