(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide

C22H18FN3O3 — CID 102556732

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc2c(c1)OCO2)C(c1ccc(F)cc1)c1ncccn1
InChIInChI=1S/C22H18FN3O3/c1-26(20(27)10-4-15-3-9-18-19(13-15)29-14-28-18)21(22-24-11-2-12-25-22)16-5-7-17(23)8-6-16/h2-13,21H,14H2,1H3/b10-4+
InChIKeyQFKMGFRHKASSPO-ONNFQVAWSA-N
MW391.40 g/mol
LogP3.61
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide (PubChem CID 102556732) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide
PubChem CID102556732
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc2c(c1)OCO2)C(c1ccc(F)cc1)c1ncccn1
InChIInChI=1S/C22H18FN3O3/c1-26(20(27)10-4-15-3-9-18-19(13-15)29-14-28-18)21(22-24-11-2-12-25-22)16-5-7-17(23)8-6-16/h2-13,21H,14H2,1H3/b10-4+
InChIKeyQFKMGFRHKASSPO-ONNFQVAWSA-N
XLogP3.61
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
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-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide
CID 46512352
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 171346732
3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-(4-methoxyphenyl)methyl]prop-2-enamide
CID 76870070
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
3-(1,3-benzodioxol-5-yl)-N-(2-methylsulfanylethyl)-N-pyridin-2-ylprop-2-enamide
CID 175764120
3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 78956410
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
CID 76994725

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide (CID 102556732) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccc2c(c1)OCO2)C(c1ccc(F)cc1)c1ncccn1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide?
The InChIKey is QFKMGFRHKASSPO-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-26(20(27)10-4-15-3-9-18-19(13-15)29-14-28-18)21(22-24-11-2-12-25-22)16-5-7-17(23)8-6-16/h2-13,21H,14H2,1H3/b10-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide has a molecular weight of 391.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 102556732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).