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

C26H25N3O5 — CID 44562710

IUPACmethyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate
SMILESCOC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)Nc1ncccn1
InChIInChI=1S/C26H25N3O5/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)/b22-13+,23-17-
InChIKeyGYASZEBQALVLPS-WMNOFMDASA-N
MW459.50 g/mol
LogP4.16
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

methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate (PubChem CID 44562710) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 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.

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
PubChem CID44562710
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
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
SMILESCOC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)Nc1ncccn1
InChIInChI=1S/C26H25N3O5/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)/b22-13+,23-17-
InChIKeyGYASZEBQALVLPS-WMNOFMDASA-N
XLogP4.16
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.16
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?
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 (CID 44562710) 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.
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?
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 is COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)Nc1ncccn1.
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?
The InChIKey is GYASZEBQALVLPS-WMNOFMDASA-N. The full InChI is InChI=1S/C26H25N3O5/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)/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?
methyl (Z)-3-(3,5-dimethoxyphenyl)-2-[(E)-3-oxo-1-phenyl-3-(pyrimidin-2-ylamino)prop-1-en-2-yl]but-2-enoate has a molecular weight of 459.50 g/mol, XLogP of 4.16, 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 is sourced from PubChem (CID 44562710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).