N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C21H15N3O2 — CID 156767035

IUPACN-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncncc2C#Cc2ccccc2)c1
InChIInChI=1S/C21H15N3O2/c1-2-20(25)24-18-9-6-10-19(13-18)26-21-17(14-22-15-23-21)12-11-16-7-4-3-5-8-16/h2-10,13-15H,1H2,(H,24,25)
InChIKeyQSXIKIZRCSXOMI-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.79
Rot. Bonds4

About N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 156767035) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID156767035
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC NameN-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2ncncc2C#Cc2ccccc2)c1
InChIInChI=1S/C21H15N3O2/c1-2-20(25)24-18-9-6-10-19(13-18)26-21-17(14-22-15-23-21)12-11-16-7-4-3-5-8-16/h2-10,13-15H,1H2,(H,24,25)
InChIKeyQSXIKIZRCSXOMI-UHFFFAOYSA-N
XLogP3.79
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenoxypyrimidin-5-yl)prop-2-enamide
CID 139021184
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[3-[5-methyl-2-(pyridin-2-ylamino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59504956
N-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 166924916
N-[3-(3-hydroxypropoxy)phenyl]prop-2-enamide
CID 89411116
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
3-[[4-[4-amino-6-[3-(prop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoic acid
CID 123706835
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802
N-[3-[6-[6-(3-fluorophenoxy)-3-pyridinyl]quinazolin-8-yl]phenyl]prop-2-enamide
CID 134264823
N-[3-[2-[(6-methylsulfanyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;hydrate
CID 157227201
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate
CID 11336469

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 156767035) is N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2ncncc2C#Cc2ccccc2)c1.
What is the InChIKey of N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is QSXIKIZRCSXOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-2-20(25)24-18-9-6-10-19(13-18)26-21-17(14-22-15-23-21)12-11-16-7-4-3-5-8-16/h2-10,13-15H,1H2,(H,24,25).
What are the key properties of N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 341.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-phenylethynyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 156767035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).