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

C26H21N3O3 — CID 131989329

IUPAC2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one
SMILESC#Cc1ccc(-n2c(/C=C/c3cc(OC)c(C)c(OC)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C26H21N3O3/c1-5-18-8-11-20(12-9-18)29-24(28-25-21(26(29)30)7-6-14-27-25)13-10-19-15-22(31-3)17(2)23(16-19)32-4/h1,6-16H,2-4H3/b13-10+
InChIKeyTXRLSRPQGITIIH-JLHYYAGUSA-N
MW423.47 g/mol
LogP4.26
Rot. Bonds5

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

2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 131989329) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID131989329
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one
SMILESC#Cc1ccc(-n2c(/C=C/c3cc(OC)c(C)c(OC)c3)nc3ncccc3c2=O)cc1
InChIInChI=1S/C26H21N3O3/c1-5-18-8-11-20(12-9-18)29-24(28-25-21(26(29)30)7-6-14-27-25)13-10-19-15-22(31-3)17(2)23(16-19)32-4/h1,6-16H,2-4H3/b13-10+
InChIKeyTXRLSRPQGITIIH-JLHYYAGUSA-N
XLogP4.26
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one (CID 131989329) is 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one is C#Cc1ccc(-n2c(/C=C/c3cc(OC)c(C)c(OC)c3)nc3ncccc3c2=O)cc1.
What is the InChIKey of 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is TXRLSRPQGITIIH-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-5-18-8-11-20(12-9-18)29-24(28-25-21(26(29)30)7-6-14-27-25)13-10-19-15-22(31-3)17(2)23(16-19)32-4/h1,6-16H,2-4H3/b13-10+.
What are the key properties of 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one?
2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 423.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-(4-ethynylphenyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 131989329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).