3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one

C25H19N3O2 — CID 136949540

IUPAC3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one
SMILESC#Cc1ccc(-n2c(/C=C/c3cc(C)c(O)c(C)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C25H19N3O2/c1-4-18-7-10-20(11-8-18)28-22(27-24-21(25(28)30)6-5-13-26-24)12-9-19-14-16(2)23(29)17(3)15-19/h1,5-15,29H,2-3H3/b12-9+
InChIKeyWHTYTUDPPKHBAJ-FMIVXFBMSA-N
MW393.45 g/mol
LogP4.25
Rot. Bonds3

About 3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one

3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 136949540) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID136949540
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC Name3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one
SMILESC#Cc1ccc(-n2c(/C=C/c3cc(C)c(O)c(C)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C25H19N3O2/c1-4-18-7-10-20(11-8-18)28-22(27-24-21(25(28)30)6-5-13-26-24)12-9-19-14-16(2)23(29)17(3)15-19/h1,5-15,29H,2-3H3/b12-9+
InChIKeyWHTYTUDPPKHBAJ-FMIVXFBMSA-N
XLogP4.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one (CID 136949540) is 3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one is C#Cc1ccc(-n2c(/C=C/c3cc(C)c(O)c(C)c3)nc3ncccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is WHTYTUDPPKHBAJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H19N3O2/c1-4-18-7-10-20(11-8-18)28-22(27-24-21(25(28)30)6-5-13-26-24)12-9-19-14-16(2)23(29)17(3)15-19/h1,5-15,29H,2-3H3/b12-9+.
What are the key properties of 3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one?
3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 393.45 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethynylphenyl)-2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 136949540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).