2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine

C27H32N7O5S- — CID 146401536

About 2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine

2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine (PubChem CID 146401536) has the molecular formula C27H32N7O5S- and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine.

Molecular Properties

• Compound Name: 2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine
• PubChem CID: 146401536
• Molecular Formula: C27H32N7O5S-
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.22
• IUPAC Name: 2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine
• SMILES: COc1cccc(OC)c1-n1c(C[C@H](NS(=O)[O-])[C@H](OC(C)C)c2ncc(C)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C27H33N7O5S/c1-16(2)39-25(26-29-13-18(4)14-30-26)20(33-40(35)36)11-23-31-32-27(19-10-17(3)12-28-15-19)34(23)24-21(37-5)8-7-9-22(24)38-6/h7-10,12-16,20,25,33H,11H2,1-6H3,(H,35,36)/p-1/t20-,25-/m0/s1
• InChIKey: DSFFNOMTQZOCNS-CPJSRVTESA-M
• XLogP: 3.21
• TPSA: 149.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine?

The IUPAC name of 2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine (CID 146401536) is 2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine.

What is the SMILES notation for 2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine?

The canonical SMILES for 2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine is COc1cccc(OC)c1-n1c(C[C@H](NS(=O)[O-])[C@H](OC(C)C)c2ncc(C)cn2)nnc1-c1cncc(C)c1.

What is the InChIKey of 2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine?

The InChIKey is DSFFNOMTQZOCNS-CPJSRVTESA-M. The full InChI is InChI=1S/C27H33N7O5S/c1-16(2)39-25(26-29-13-18(4)14-30-26)20(33-40(35)36)11-23-31-32-27(19-10-17(3)12-28-15-19)34(23)24-21(37-5)8-7-9-22(24)38-6/h7-10,12-16,20,25,33H,11H2,1-6H3,(H,35,36)/p-1/t20-,25-/m0/s1.

What are the key properties of 2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine?

2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine has a molecular weight of 566.66 g/mol, XLogP of 3.21, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S)-3-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-propan-2-yloxy-2-(sulfinatoamino)propyl]-5-methylpyrimidine is sourced from PubChem (CID 146401536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).