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

C40H56Cl2N10O8S2 — CID 158969591

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

5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine (PubChem CID 158969591) has the molecular formula C40H56Cl2N10O8S2 and a molecular weight of 939.99 g/mol. Its IUPAC name is 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
• PubChem CID: 158969591
• Molecular Formula: C40H56Cl2N10O8S2
• Molecular Weight: 939.99 g/mol
• Exact Mass: 938.31
• IUPAC Name: 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
• SMILES: CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc([C@@H]2CC[C@H](C)O2)n1C1(C)CC1.CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc([C@H]2CC[C@@H](C)O2)n1C1(C)CC1
• InChI: InChI=1S/2C20H28ClN5O4S/c2*1-12-5-6-15(30-12)19-25-24-16(26(19)20(3)7-8-20)11-31(27,28)13(2)17(29-4)18-22-9-14(21)10-23-18/h2*9-10,12-13,15,17H,5-8,11H2,1-4H3/t12-,13+,15-,17+;12-,13-,15-,17-/m10/s1
• InChIKey: JNQCZBQPWHJMSJ-FHTOPCNYSA-N
• XLogP: 6.32
• TPSA: 218.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.99
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine (CID 158969591) is 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine.

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

The canonical SMILES for 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc([C@@H]2CC[C@H](C)O2)n1C1(C)CC1.CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc([C@H]2CC[C@@H](C)O2)n1C1(C)CC1.

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

The InChIKey is JNQCZBQPWHJMSJ-FHTOPCNYSA-N. The full InChI is InChI=1S/2C20H28ClN5O4S/c2*1-12-5-6-15(30-12)19-25-24-16(26(19)20(3)7-8-20)11-31(27,28)13(2)17(29-4)18-22-9-14(21)10-23-18/h2*9-10,12-13,15,17H,5-8,11H2,1-4H3/t12-,13+,15-,17+;12-,13-,15-,17-/m10/s1.

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

5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine has a molecular weight of 939.99 g/mol, XLogP of 6.32, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2S,5S)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[(2R,5R)-5-methyloxolan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine is sourced from PubChem (CID 158969591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).