[2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate

C23H26ClN3O4S — CID 87945075

IUPAC[2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate
SMILESCOc1cc(CCl)ccc1Cc1c(C)nc(N)nc1OS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H26ClN3O4S/c1-13-8-14(2)21(15(3)9-13)32(28,29)31-22-19(16(4)26-23(25)27-22)11-18-7-6-17(12-24)10-20(18)30-5/h6-10H,11-12H2,1-5H3,(H2,25,26,27)
InChIKeyOPBNAEHFJMRLHU-UHFFFAOYSA-N
MW476.00 g/mol
LogP4.40
Rot. Bonds7

About [2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate

[2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 87945075) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is [2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate
PubChem CID87945075
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC Name[2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate
SMILESCOc1cc(CCl)ccc1Cc1c(C)nc(N)nc1OS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H26ClN3O4S/c1-13-8-14(2)21(15(3)9-13)32(28,29)31-22-19(16(4)26-23(25)27-22)11-18-7-6-17(12-24)10-20(18)30-5/h6-10H,11-12H2,1-5H3,(H2,25,26,27)
InChIKeyOPBNAEHFJMRLHU-UHFFFAOYSA-N
XLogP4.40
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate (CID 87945075) is [2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate is COc1cc(CCl)ccc1Cc1c(C)nc(N)nc1OS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is OPBNAEHFJMRLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c1-13-8-14(2)21(15(3)9-13)32(28,29)31-22-19(16(4)26-23(25)27-22)11-18-7-6-17(12-24)10-20(18)30-5/h6-10H,11-12H2,1-5H3,(H2,25,26,27).
What are the key properties of [2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate?
[2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 476.00 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 87945075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).