5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine

C42H64Cl2N10O10S2 — CID 160546979

About 5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine

5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine (PubChem CID 160546979) has the molecular formula C42H64Cl2N10O10S2 and a molecular weight of 1004.07 g/mol. Its IUPAC name is 5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
• PubChem CID: 160546979
• Molecular Formula: C42H64Cl2N10O10S2
• Molecular Weight: 1004.07 g/mol
• Exact Mass: 1002.36
• IUPAC Name: 5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
• SMILES: COCC(COC)n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1[C@@H]1CC[C@H](C)O1.COCC(COC)n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1[C@H]1CC[C@@H](C)O1
• InChI: InChI=1S/2C21H32ClN5O5S/c2*1-13-6-7-18(32-13)21-26-25-19(27(21)17(10-30-4)11-31-5)12-33(28,29)15(3)14(2)20-23-8-16(22)9-24-20/h2*8-9,13-15,17-18H,6-7,10-12H2,1-5H3/t13-,14+,15+,18-;13-,14-,15-,18-/m10/s1
• InChIKey: QXODWBQLFBPMQB-QEDZZUJYSA-N
• XLogP: 5.80
• TPSA: 236.64 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.07
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The IUPAC name of 5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine (CID 160546979) is 5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine.

What is the SMILES notation for 5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The canonical SMILES for 5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine is COCC(COC)n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1[C@@H]1CC[C@H](C)O1.COCC(COC)n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1[C@H]1CC[C@@H](C)O1.

What is the InChIKey of 5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The InChIKey is QXODWBQLFBPMQB-QEDZZUJYSA-N. The full InChI is InChI=1S/2C21H32ClN5O5S/c2*1-13-6-7-18(32-13)21-26-25-19(27(21)17(10-30-4)11-31-5)12-33(28,29)15(3)14(2)20-23-8-16(22)9-24-20/h2*8-9,13-15,17-18H,6-7,10-12H2,1-5H3/t13-,14+,15+,18-;13-,14-,15-,18-/m10/s1.

What are the key properties of 5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine has a molecular weight of 1004.07 g/mol, XLogP of 5.80, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine;5-chloro-2-[(2R,3S)-3-[[4-(1,3-dimethoxypropan-2-yl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine is sourced from PubChem (CID 160546979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).