[4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate

C19H22N8O3S — CID 15385503

IUPAC[4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cnc3nc(/N=C/N(C)C)nc(/N=C/N(C)C)c3n2)cc1
InChIInChI=1S/C19H22N8O3S/c1-13-6-8-14(9-7-13)31(28,29)30-15-10-20-17-16(23-15)18(21-11-26(2)3)25-19(24-17)22-12-27(4)5/h6-12H,1-5H3/b21-11+,22-12+
InChIKeyTXTRPNIJFYTNNB-XHQRYOPUSA-N
MW442.51 g/mol
LogP1.94
Rot. Bonds7

About [4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate

[4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate (PubChem CID 15385503) has the molecular formula C19H22N8O3S and a molecular weight of 442.51 g/mol. Its IUPAC name is [4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate
PubChem CID15385503
Molecular FormulaC19H22N8O3S
Molecular Weight442.51 g/mol
Exact Mass442.15
IUPAC Name[4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cnc3nc(/N=C/N(C)C)nc(/N=C/N(C)C)c3n2)cc1
InChIInChI=1S/C19H22N8O3S/c1-13-6-8-14(9-7-13)31(28,29)30-15-10-20-17-16(23-15)18(21-11-26(2)3)25-19(24-17)22-12-27(4)5/h6-12H,1-5H3/b21-11+,22-12+
InChIKeyTXTRPNIJFYTNNB-XHQRYOPUSA-N
XLogP1.94
TPSA126.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate
CID 102414678
(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
CID 121013633
(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate
CID 52921066
N'-[6-(2-chlorophenyl)-2,4-bis(dimethylaminomethylideneamino)pteridin-7-yl]-N,N-dimethylmethanimidamide
CID 54555708
2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate
CID 59217428
(5-thiophen-3-yl-2-pyridinyl) 4-methylbenzenesulfonate
CID 155755351
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
CID 132606617
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
methyl methanesulfonate;bis(methyl 4-methylbenzenesulfonate)
CID 159322206
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
CID 10401461

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate (CID 15385503) is [4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cnc3nc(/N=C/N(C)C)nc(/N=C/N(C)C)c3n2)cc1.
What is the InChIKey of [4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate?
The InChIKey is TXTRPNIJFYTNNB-XHQRYOPUSA-N. The full InChI is InChI=1S/C19H22N8O3S/c1-13-6-8-14(9-7-13)31(28,29)30-15-10-20-17-16(23-15)18(21-11-26(2)3)25-19(24-17)22-12-27(4)5/h6-12H,1-5H3/b21-11+,22-12+.
What are the key properties of [4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate?
[4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate has a molecular weight of 442.51 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylaminomethylideneamino)-2-[(E)-dimethylaminomethylideneamino]pteridin-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15385503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).