2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol

C25H28N4O2S — CID 46849915

IUPAC2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
SMILESCSc1nc(/C=C/c2ccc(N(C)C)c(O)c2)cc(/C=C/c2ccc(N(C)C)c(O)c2)n1
InChIInChI=1S/C25H28N4O2S/c1-28(2)21-12-8-17(14-23(21)30)6-10-19-16-20(27-25(26-19)32-5)11-7-18-9-13-22(29(3)4)24(31)15-18/h6-16,30-31H,1-5H3/b10-6+,11-7+
InChIKeyBBLIVFWXBMDWRN-JMQWPVDRSA-N
MW448.59 g/mol
LogP5.08
Rot. Bonds7

About 2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol

2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol (PubChem CID 46849915) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol.

Molecular Properties

Compound Name2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
PubChem CID46849915
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
SMILESCSc1nc(/C=C/c2ccc(N(C)C)c(O)c2)cc(/C=C/c2ccc(N(C)C)c(O)c2)n1
InChIInChI=1S/C25H28N4O2S/c1-28(2)21-12-8-17(14-23(21)30)6-10-19-16-20(27-25(26-19)32-5)11-7-18-9-13-22(29(3)4)24(31)15-18/h6-16,30-31H,1-5H3/b10-6+,11-7+
InChIKeyBBLIVFWXBMDWRN-JMQWPVDRSA-N
XLogP5.08
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
The IUPAC name of 2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol (CID 46849915) is 2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol.
What is the SMILES notation for 2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
The canonical SMILES for 2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol is CSc1nc(/C=C/c2ccc(N(C)C)c(O)c2)cc(/C=C/c2ccc(N(C)C)c(O)c2)n1.
What is the InChIKey of 2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
The InChIKey is BBLIVFWXBMDWRN-JMQWPVDRSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-28(2)21-12-8-17(14-23(21)30)6-10-19-16-20(27-25(26-19)32-5)11-7-18-9-13-22(29(3)4)24(31)15-18/h6-16,30-31H,1-5H3/b10-6+,11-7+.
What are the key properties of 2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol has a molecular weight of 448.59 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol is sourced from PubChem (CID 46849915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).