1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine

C25H31N7O7S — CID 122701686

About 1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine

1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine (PubChem CID 122701686) has the molecular formula C25H31N7O7S and a molecular weight of 573.63 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine.

Molecular Properties

• Compound Name: 1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine
• PubChem CID: 122701686
• Molecular Formula: C25H31N7O7S
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.20
• IUPAC Name: 1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine
• SMILES: COc1cccc(C(=O)NN/C(=N\S(=O)(=O)[C@H](C)[C@@H](OC)c2ncc(C)cn2)Nc2c(OC)cccc2OC)n1
• InChI: InChI=1S/C25H31N7O7S/c1-15-13-26-23(27-14-15)22(39-6)16(2)40(34,35)32-25(29-21-18(36-3)10-8-11-19(21)37-4)31-30-24(33)17-9-7-12-20(28-17)38-5/h7-14,16,22H,1-6H3,(H,30,33)(H2,29,31,32)/t16-,22-/m1/s1
• InChIKey: NMGGXPMCASZTLV-OPAMFIHVSA-N
• XLogP: 2.01
• TPSA: 175.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine?

The IUPAC name of 1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine (CID 122701686) is 1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine.

What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine?

The canonical SMILES for 1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine is COc1cccc(C(=O)NN/C(=N\S(=O)(=O)[C@H](C)[C@@H](OC)c2ncc(C)cn2)Nc2c(OC)cccc2OC)n1.

What is the InChIKey of 1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine?

The InChIKey is NMGGXPMCASZTLV-OPAMFIHVSA-N. The full InChI is InChI=1S/C25H31N7O7S/c1-15-13-26-23(27-14-15)22(39-6)16(2)40(34,35)32-25(29-21-18(36-3)10-8-11-19(21)37-4)31-30-24(33)17-9-7-12-20(28-17)38-5/h7-14,16,22H,1-6H3,(H,30,33)(H2,29,31,32)/t16-,22-/m1/s1.

What are the key properties of 1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine?

1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine has a molecular weight of 573.63 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethoxyphenyl)-2-[(1S,2R)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine is sourced from PubChem (CID 122701686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).