5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine

C23H28ClN5O5S — CID 162056110

About 5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine

5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine (PubChem CID 162056110) has the molecular formula C23H28ClN5O5S and a molecular weight of 522.03 g/mol. Its IUPAC name is 5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
• PubChem CID: 162056110
• Molecular Formula: C23H28ClN5O5S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.15
• IUPAC Name: 5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
• SMILES: COc1cccc(OC)c1-n1c(CC2COC2)nnc1CS(=O)(=O)[C@@H](C)[C@H](C)c1ncc(Cl)cn1
• InChI: InChI=1S/C23H28ClN5O5S/c1-14(23-25-9-17(24)10-26-23)15(2)35(30,31)13-21-28-27-20(8-16-11-34-12-16)29(21)22-18(32-3)6-5-7-19(22)33-4/h5-7,9-10,14-16H,8,11-13H2,1-4H3/t14-,15-/m0/s1
• InChIKey: YZEVWNVXYRBOOF-GJZGRUSLSA-N
• XLogP: 3.02
• TPSA: 118.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The IUPAC name of 5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine (CID 162056110) is 5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine.

What is the SMILES notation for 5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The canonical SMILES for 5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine is COc1cccc(OC)c1-n1c(CC2COC2)nnc1CS(=O)(=O)[C@@H](C)[C@H](C)c1ncc(Cl)cn1.

What is the InChIKey of 5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The InChIKey is YZEVWNVXYRBOOF-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H28ClN5O5S/c1-14(23-25-9-17(24)10-26-23)15(2)35(30,31)13-21-28-27-20(8-16-11-34-12-16)29(21)22-18(32-3)6-5-7-19(22)33-4/h5-7,9-10,14-16H,8,11-13H2,1-4H3/t14-,15-/m0/s1.

What are the key properties of 5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine has a molecular weight of 522.03 g/mol, XLogP of 3.02, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(oxetan-3-ylmethyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine is sourced from PubChem (CID 162056110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).