4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride

C24H28ClN3O2 — CID 71617027

IUPAC4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride
SMILESCC/C(=C(\c1ccc(O)cc1)c1ncc(OCCN(C)C)cn1)c1ccccc1.Cl
InChIInChI=1S/C24H27N3O2.ClH/c1-4-22(18-8-6-5-7-9-18)23(19-10-12-20(28)13-11-19)24-25-16-21(17-26-24)29-15-14-27(2)3;/h5-13,16-17,28H,4,14-15H2,1-3H3;1H/b23-22-;
InChIKeyYTTPOOPYNOEKJS-YJACDMIVSA-N
MW425.96 g/mol
LogP4.91
Rot. Bonds8

About 4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride

4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride (PubChem CID 71617027) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride
PubChem CID71617027
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride
SMILESCC/C(=C(\c1ccc(O)cc1)c1ncc(OCCN(C)C)cn1)c1ccccc1.Cl
InChIInChI=1S/C24H27N3O2.ClH/c1-4-22(18-8-6-5-7-9-18)23(19-10-12-20(28)13-11-19)24-25-16-21(17-26-24)29-15-14-27(2)3;/h5-13,16-17,28H,4,14-15H2,1-3H3;1H/b23-22-;
InChIKeyYTTPOOPYNOEKJS-YJACDMIVSA-N
XLogP4.91
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 71617144
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
CID 70684715
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]-3-methylphenol
CID 3035644
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methylphenyl)but-1-enyl]phenol
CID 70452979
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)but-1-enyl]phenol
CID 15819111
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride
CID 67944530
4-[1-[4-[2-[2-aminooxyethyl(methyl)amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 90864910
CID 123937819
CID 123937819
ethane;N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylpropanamide
CID 143870405

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride?
The IUPAC name of 4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride (CID 71617027) is 4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride?
The canonical SMILES for 4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride is CC/C(=C(\c1ccc(O)cc1)c1ncc(OCCN(C)C)cn1)c1ccccc1.Cl.
What is the InChIKey of 4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride?
The InChIKey is YTTPOOPYNOEKJS-YJACDMIVSA-N. The full InChI is InChI=1S/C24H27N3O2.ClH/c1-4-22(18-8-6-5-7-9-18)23(19-10-12-20(28)13-11-19)24-25-16-21(17-26-24)29-15-14-27(2)3;/h5-13,16-17,28H,4,14-15H2,1-3H3;1H/b23-22-;.
What are the key properties of 4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride?
4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride has a molecular weight of 425.96 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride is sourced from PubChem (CID 71617027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).