methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride

C26H26ClN3O5 — CID 46233665

IUPACmethyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride
SMILESCOC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)Nc1ncccn1.Cl
InChIInChI=1S/C26H25N3O5.ClH/c1-17(19-14-20(32-2)16-21(15-19)33-3)23(25(31)34-4)22(13-18-9-6-5-7-10-18)24(30)29-26-27-11-8-12-28-26;/h5-16H,1-4H3,(H,27,28,29,30);1H/b22-13+,23-17-;
InChIKeyHZXBMRLSHGHEFV-RZNNUUILSA-N
MW495.96 g/mol
LogP4.58
Rot. Bonds8

About methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride

methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride (PubChem CID 46233665) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride
PubChem CID46233665
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Namemethyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride
SMILESCOC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)Nc1ncccn1.Cl
InChIInChI=1S/C26H25N3O5.ClH/c1-17(19-14-20(32-2)16-21(15-19)33-3)23(25(31)34-4)22(13-18-9-6-5-7-10-18)24(30)29-26-27-11-8-12-28-26;/h5-16H,1-4H3,(H,27,28,29,30);1H/b22-13+,23-17-;
InChIKeyHZXBMRLSHGHEFV-RZNNUUILSA-N
XLogP4.58
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride?
The IUPAC name of methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride (CID 46233665) is methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride.
What is the SMILES notation for methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride?
The canonical SMILES for methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride is COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)Nc1ncccn1.Cl.
What is the InChIKey of methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride?
The InChIKey is HZXBMRLSHGHEFV-RZNNUUILSA-N. The full InChI is InChI=1S/C26H25N3O5.ClH/c1-17(19-14-20(32-2)16-21(15-19)33-3)23(25(31)34-4)22(13-18-9-6-5-7-10-18)24(30)29-26-27-11-8-12-28-26;/h5-16H,1-4H3,(H,27,28,29,30);1H/b22-13+,23-17-;.
What are the key properties of methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride?
methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride has a molecular weight of 495.96 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate;hydrochloride is sourced from PubChem (CID 46233665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).