(E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C22H20FN3O3 — CID 136731181

IUPAC(E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)/C=C/c3ccc(OC)c(F)c3)c2)n1
InChIInChI=1S/C22H20FN3O3/c1-3-16-13-21(28)26-22(25-16)15-5-4-6-17(12-15)24-20(27)10-8-14-7-9-19(29-2)18(23)11-14/h4-13H,3H2,1-2H3,(H,24,27)(H,25,26,28)/b10-8+
InChIKeyZKTHMZODJUEUKE-CSKARUKUSA-N
MW393.42 g/mol
LogP3.80
Rot. Bonds6

About (E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 136731181) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is (E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID136731181
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name(E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)/C=C/c3ccc(OC)c(F)c3)c2)n1
InChIInChI=1S/C22H20FN3O3/c1-3-16-13-21(28)26-22(25-16)15-5-4-6-17(12-15)24-20(27)10-8-14-7-9-19(29-2)18(23)11-14/h4-13H,3H2,1-2H3,(H,24,27)(H,25,26,28)/b10-8+
InChIKeyZKTHMZODJUEUKE-CSKARUKUSA-N
XLogP3.80
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide
CID 137315075
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide
CID 73391551
N-[(2S)-1-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 135994918
4-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methoxybutanamide
CID 137045988
2-chloro-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide
CID 146083065
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9373784
N-[3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39188207
(E)-N-(2-ethylindazol-6-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 47085701
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
CID 137160874
(E)-3-(3-fluoro-4-methoxyphenyl)-N-quinolin-8-ylprop-2-enamide
CID 18200446
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 136731181) is (E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is CCc1cc(=O)[nH]c(-c2cccc(NC(=O)/C=C/c3ccc(OC)c(F)c3)c2)n1.
What is the InChIKey of (E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is ZKTHMZODJUEUKE-CSKARUKUSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-3-16-13-21(28)26-22(25-16)15-5-4-6-17(12-15)24-20(27)10-8-14-7-9-19(29-2)18(23)11-14/h4-13H,3H2,1-2H3,(H,24,27)(H,25,26,28)/b10-8+.
What are the key properties of (E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 393.42 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 136731181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).