5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine

C24H31ClN6O4S — CID 159525044

About 5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine

5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine (PubChem CID 159525044) has the molecular formula C24H31ClN6O4S and a molecular weight of 535.07 g/mol. Its IUPAC name is 5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
• PubChem CID: 159525044
• Molecular Formula: C24H31ClN6O4S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.18
• IUPAC Name: 5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
• SMILES: COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2[C@@H]2CCCC[C@@H]2C)n1
• InChI: InChI=1S/C24H31ClN6O4S/c1-15-8-5-6-10-19(15)31-20(29-30-24(31)18-9-7-11-21(28-18)34-3)14-36(32,33)16(2)22(35-4)23-26-12-17(25)13-27-23/h7,9,11-13,15-16,19,22H,5-6,8,10,14H2,1-4H3/t15-,16-,19+,22-/m0/s1
• InChIKey: MCGYLBSIMZXWSS-RZJBWQBDSA-N
• XLogP: 4.23
• 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	535.07
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine?

The IUPAC name of 5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine (CID 159525044) is 5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine.

What is the SMILES notation for 5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine?

The canonical SMILES for 5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine is COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2[C@@H]2CCCC[C@@H]2C)n1.

What is the InChIKey of 5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine?

The InChIKey is MCGYLBSIMZXWSS-RZJBWQBDSA-N. The full InChI is InChI=1S/C24H31ClN6O4S/c1-15-8-5-6-10-19(15)31-20(29-30-24(31)18-9-7-11-21(28-18)34-3)14-36(32,33)16(2)22(35-4)23-26-12-17(25)13-27-23/h7,9,11-13,15-16,19,22H,5-6,8,10,14H2,1-4H3/t15-,16-,19+,22-/m0/s1.

What are the key properties of 5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine?

5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine has a molecular weight of 535.07 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(1R,2S)-1-methoxy-2-[[5-(6-methoxy-2-pyridinyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine is sourced from PubChem (CID 159525044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).