methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate

C22H25N5O7S — CID 141231934

IUPACmethyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cn(C[C@H]3CO[C@H](COS(=O)(=O)Cc4ccccc4)CO3)nn2)nc(C)n1
InChIInChI=1S/C22H25N5O7S/c1-15-23-19(8-20(24-15)22(28)31-2)21-10-27(26-25-21)9-17-11-33-18(12-32-17)13-34-35(29,30)14-16-6-4-3-5-7-16/h3-8,10,17-18H,9,11-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyHORMJVDKZKRMBB-ROUUACIJSA-N
MW503.54 g/mol
LogP1.16
Rot. Bonds9

About methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate

methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate (PubChem CID 141231934) has the molecular formula C22H25N5O7S and a molecular weight of 503.54 g/mol. Its IUPAC name is methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate
PubChem CID141231934
Molecular FormulaC22H25N5O7S
Molecular Weight503.54 g/mol
Exact Mass503.15
IUPAC Namemethyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cn(C[C@H]3CO[C@H](COS(=O)(=O)Cc4ccccc4)CO3)nn2)nc(C)n1
InChIInChI=1S/C22H25N5O7S/c1-15-23-19(8-20(24-15)22(28)31-2)21-10-27(26-25-21)9-17-11-33-18(12-32-17)13-34-35(29,30)14-16-6-4-3-5-7-16/h3-8,10,17-18H,9,11-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyHORMJVDKZKRMBB-ROUUACIJSA-N
XLogP1.16
TPSA144.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate (CID 141231934) is methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate is COC(=O)c1cc(-c2cn(C[C@H]3CO[C@H](COS(=O)(=O)Cc4ccccc4)CO3)nn2)nc(C)n1.
What is the InChIKey of methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate?
The InChIKey is HORMJVDKZKRMBB-ROUUACIJSA-N. The full InChI is InChI=1S/C22H25N5O7S/c1-15-23-19(8-20(24-15)22(28)31-2)21-10-27(26-25-21)9-17-11-33-18(12-32-17)13-34-35(29,30)14-16-6-4-3-5-7-16/h3-8,10,17-18H,9,11-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate?
methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate has a molecular weight of 503.54 g/mol, XLogP of 1.16, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-[[(2S,5S)-5-(benzylsulfonyloxymethyl)-1,4-dioxan-2-yl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 141231934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).