2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine

C28H32N6O4S — CID 162124450

About 2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine

2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine (PubChem CID 162124450) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine.

Molecular Properties

• Compound Name: 2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine
• PubChem CID: 162124450
• Molecular Formula: C28H32N6O4S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.22
• IUPAC Name: 2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine
• SMILES: C=CCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cc(C)ccn2)n1-c1c(C)cccc1OC
• InChI: InChI=1S/C28H32N6O4S/c1-7-13-38-26(27-30-15-19(3)16-31-27)21(5)39(35,36)17-24-32-33-28(22-14-18(2)11-12-29-22)34(24)25-20(4)9-8-10-23(25)37-6/h7-12,14-16,21,26H,1,13,17H2,2-6H3/t21-,26-/m0/s1
• InChIKey: IQMADSBRIJMGJN-LVXARBLLSA-N
• XLogP: 4.30
• TPSA: 121.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine?

The IUPAC name of 2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine (CID 162124450) is 2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine.

What is the SMILES notation for 2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine?

The canonical SMILES for 2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine is C=CCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)Cc1nnc(-c2cc(C)ccn2)n1-c1c(C)cccc1OC.

What is the InChIKey of 2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine?

The InChIKey is IQMADSBRIJMGJN-LVXARBLLSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-7-13-38-26(27-30-15-19(3)16-31-27)21(5)39(35,36)17-24-32-33-28(22-14-18(2)11-12-29-22)34(24)25-20(4)9-8-10-23(25)37-6/h7-12,14-16,21,26H,1,13,17H2,2-6H3/t21-,26-/m0/s1.

What are the key properties of 2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine?

2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine has a molecular weight of 548.67 g/mol, XLogP of 4.30, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine is sourced from PubChem (CID 162124450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).