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

C40H56Cl2N10O8S2 — CID 158875067

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

5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine (PubChem CID 158875067) 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)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2R)-oxolan-2-yl]methyl]-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)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
• PubChem CID: 158875067
• 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)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
• SMILES: CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc(C[C@@H]2CCCO2)n1C1(C)CC1.CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc(C[C@H]2CCCO2)n1C1(C)CC1
• InChI: InChI=1S/2C20H28ClN5O4S/c2*1-13(18(29-3)19-22-10-14(21)11-23-19)31(27,28)12-17-25-24-16(9-15-5-4-8-30-15)26(17)20(2)6-7-20/h2*10-11,13,15,18H,4-9,12H2,1-3H3/t13-,15+,18-;13-,15-,18-/m00/s1
• InChIKey: JCIGQOJDGRKHIM-HHSRQPJASA-N
• XLogP: 5.29
• TPSA: 218.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.99
LogP ≤ 5	5.29
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)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2R)-oxolan-2-yl]methyl]-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)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine (CID 158875067) is 5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2R)-oxolan-2-yl]methyl]-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)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2R)-oxolan-2-yl]methyl]-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)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc(C[C@@H]2CCCO2)n1C1(C)CC1.CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Cc1nnc(C[C@H]2CCCO2)n1C1(C)CC1.

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

The InChIKey is JCIGQOJDGRKHIM-HHSRQPJASA-N. The full InChI is InChI=1S/2C20H28ClN5O4S/c2*1-13(18(29-3)19-22-10-14(21)11-23-19)31(27,28)12-17-25-24-16(9-15-5-4-8-30-15)26(17)20(2)6-7-20/h2*10-11,13,15,18H,4-9,12H2,1-3H3/t13-,15+,18-;13-,15-,18-/m00/s1.

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

5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine has a molecular weight of 939.99 g/mol, XLogP of 5.29, 18 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)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-chloro-2-[(1R,2S)-1-methoxy-2-[[4-(1-methylcyclopropyl)-5-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine is sourced from PubChem (CID 158875067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).