4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol

C22H24N6O2S — CID 144842458

IUPAC4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol
SMILES[H]/N=C(\c1ccc(O)c(OC)c1)c1c(N)ncnc1NCCN(C=C)Sc1ccccc1
InChIInChI=1S/C22H24N6O2S/c1-3-28(31-16-7-5-4-6-8-16)12-11-25-22-19(21(24)26-14-27-22)20(23)15-9-10-17(29)18(13-15)30-2/h3-10,13-14,23,29H,1,11-12H2,2H3,(H3,24,25,26,27)/b23-20+
InChIKeyMJKSGCAEWSBITL-BSYVCWPDSA-N
MW436.54 g/mol
LogP3.75
Rot. Bonds10

About 4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol

4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol (PubChem CID 144842458) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol
PubChem CID144842458
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol
SMILES[H]/N=C(\c1ccc(O)c(OC)c1)c1c(N)ncnc1NCCN(C=C)Sc1ccccc1
InChIInChI=1S/C22H24N6O2S/c1-3-28(31-16-7-5-4-6-8-16)12-11-25-22-19(21(24)26-14-27-22)20(23)15-9-10-17(29)18(13-15)30-2/h3-10,13-14,23,29H,1,11-12H2,2H3,(H3,24,25,26,27)/b23-20+
InChIKeyMJKSGCAEWSBITL-BSYVCWPDSA-N
XLogP3.75
TPSA120.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol?
The IUPAC name of 4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol (CID 144842458) is 4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol.
What is the SMILES notation for 4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol?
The canonical SMILES for 4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol is [H]/N=C(\c1ccc(O)c(OC)c1)c1c(N)ncnc1NCCN(C=C)Sc1ccccc1.
What is the InChIKey of 4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol?
The InChIKey is MJKSGCAEWSBITL-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-3-28(31-16-7-5-4-6-8-16)12-11-25-22-19(21(24)26-14-27-22)20(23)15-9-10-17(29)18(13-15)30-2/h3-10,13-14,23,29H,1,11-12H2,2H3,(H3,24,25,26,27)/b23-20+.
What are the key properties of 4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol?
4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol has a molecular weight of 436.54 g/mol, XLogP of 3.75, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol is sourced from PubChem (CID 144842458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).