(E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide

C22H20FN3O3 — CID 122303446

IUPAC(E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2c(C)nc(Oc3ccccc3F)nc2C)cc1
InChIInChI=1S/C22H20FN3O3/c1-14-21(26-20(27)13-10-16-8-11-17(28-3)12-9-16)15(2)25-22(24-14)29-19-7-5-4-6-18(19)23/h4-13H,1-3H3,(H,26,27)/b13-10+
InChIKeyIOHBLLWVJANVJI-JLHYYAGUSA-N
MW393.42 g/mol
LogP4.69
Rot. Bonds6

About (E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 122303446) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is (E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID122303446
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name(E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2c(C)nc(Oc3ccccc3F)nc2C)cc1
InChIInChI=1S/C22H20FN3O3/c1-14-21(26-20(27)13-10-16-8-11-17(28-3)12-9-16)15(2)25-22(24-14)29-19-7-5-4-6-18(19)23/h4-13H,1-3H3,(H,26,27)/b13-10+
InChIKeyIOHBLLWVJANVJI-JLHYYAGUSA-N
XLogP4.69
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
CID 122303350
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-2-phenylacetamide
CID 122303244
N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-4-methylbenzamide
CID 122303223
4-chloro-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]benzamide
CID 91969101
(E)-3-(4-methoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 896961
(E)-3-(4-methoxyphenyl)-N-(2-methoxypyrimidin-5-yl)prop-2-enamide
CID 122301600
3-(4-methoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 5036068
(E)-N-(2,5-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7770255
(E)-N-(2-fluoro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 26522932
1-(2-fluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9468679
1-(2,4-dimethylphenyl)-3-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]urea
CID 122303288
(E)-3-(3,4-dimethoxyphenyl)-N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)prop-2-enamide
CID 122355888

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 122303446) is (E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2c(C)nc(Oc3ccccc3F)nc2C)cc1.
What is the InChIKey of (E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is IOHBLLWVJANVJI-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-14-21(26-20(27)13-10-16-8-11-17(28-3)12-9-16)15(2)25-22(24-14)29-19-7-5-4-6-18(19)23/h4-13H,1-3H3,(H,26,27)/b13-10+.
What are the key properties of (E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 393.42 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-fluorophenoxy)-4,6-dimethylpyrimidin-5-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 122303446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).