2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol

C25H30N4O2S — CID 136600683

IUPAC2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
SMILESCSc1nc(C=CC2=CCC(O)C(N(C)C)=C2)cc(C=Cc2ccc(O)c(N(C)C)c2)n1
InChIInChI=1S/C25H30N4O2S/c1-28(2)21-14-17(8-12-23(21)30)6-10-19-16-20(27-25(26-19)32-5)11-7-18-9-13-24(31)22(15-18)29(3)4/h6-12,14-16,24,30-31H,13H2,1-5H3
InChIKeyCTOCLDYMRCPUDC-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.29
Rot. Bonds7

About 2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol

2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol (PubChem CID 136600683) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol.

Molecular Properties

Compound Name2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
PubChem CID136600683
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
SMILESCSc1nc(C=CC2=CCC(O)C(N(C)C)=C2)cc(C=Cc2ccc(O)c(N(C)C)c2)n1
InChIInChI=1S/C25H30N4O2S/c1-28(2)21-14-17(8-12-23(21)30)6-10-19-16-20(27-25(26-19)32-5)11-7-18-9-13-24(31)22(15-18)29(3)4/h6-12,14-16,24,30-31H,13H2,1-5H3
InChIKeyCTOCLDYMRCPUDC-UHFFFAOYSA-N
XLogP4.29
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
The IUPAC name of 2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol (CID 136600683) is 2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol.
What is the SMILES notation for 2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
The canonical SMILES for 2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol is CSc1nc(C=CC2=CCC(O)C(N(C)C)=C2)cc(C=Cc2ccc(O)c(N(C)C)c2)n1.
What is the InChIKey of 2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
The InChIKey is CTOCLDYMRCPUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-28(2)21-14-17(8-12-23(21)30)6-10-19-16-20(27-25(26-19)32-5)11-7-18-9-13-24(31)22(15-18)29(3)4/h6-12,14-16,24,30-31H,13H2,1-5H3.
What are the key properties of 2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol has a molecular weight of 450.61 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[2-[6-[2-[5-(dimethylamino)-4-hydroxycyclohexa-1,5-dien-1-yl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol is sourced from PubChem (CID 136600683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).