3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide

C21H18FN3O2 — CID 68527431

IUPAC3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C=Cc1nccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H18FN3O2/c1-25(2)21(26)12-11-20-23-14-13-19(24-20)15-3-7-17(8-4-15)27-18-9-5-16(22)6-10-18/h3-14H,1-2H3
InChIKeyTUHFJSJCHAMLKE-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.18
Rot. Bonds5

About 3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide

3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide (PubChem CID 68527431) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide
PubChem CID68527431
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C=Cc1nccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H18FN3O2/c1-25(2)21(26)12-11-20-23-14-13-19(24-20)15-3-7-17(8-4-15)27-18-9-5-16(22)6-10-18/h3-14H,1-2H3
InChIKeyTUHFJSJCHAMLKE-UHFFFAOYSA-N
XLogP4.18
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-methylphenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901699
(E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901718
4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide
CID 71565568
methyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate
CID 66666760
(1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-hydroxybutan-2-one
CID 121354458
1-[4-(4-fluorophenyl)pyrimidin-2-yl]propan-2-one
CID 116901555
bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone
CID 70631715
1-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123998210
ethyl formate;4-[4-(4-fluorophenoxy)phenyl]pyrimidine
CID 174443125
1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone
CID 172639870
6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine
CID 67981445
4-(4-fluorophenyl)pyrimidine-2-thiolate
CID 1474641

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of 3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide (CID 68527431) is 3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for 3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for 3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)C=Cc1nccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is TUHFJSJCHAMLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-25(2)21(26)12-11-20-23-14-13-19(24-20)15-3-7-17(8-4-15)27-18-9-5-16(22)6-10-18/h3-14H,1-2H3.
What are the key properties of 3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide?
3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 363.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 68527431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).