(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide

C22H19N3O4 — CID 90515645

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCn1cnc(-c2ccccc2)cc1=O
InChIInChI=1S/C22H19N3O4/c26-21(9-7-16-6-8-19-20(12-16)29-15-28-19)23-10-11-25-14-24-18(13-22(25)27)17-4-2-1-3-5-17/h1-9,12-14H,10-11,15H2,(H,23,26)/b9-7+
InChIKeyJGTYDKMLLCRQCF-VQHVLOKHSA-N
MW389.41 g/mol
LogP2.47
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide (PubChem CID 90515645) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide
PubChem CID90515645
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCn1cnc(-c2ccccc2)cc1=O
InChIInChI=1S/C22H19N3O4/c26-21(9-7-16-6-8-19-20(12-16)29-15-28-19)23-10-11-25-14-24-18(13-22(25)27)17-4-2-1-3-5-17/h1-9,12-14H,10-11,15H2,(H,23,26)/b9-7+
InChIKeyJGTYDKMLLCRQCF-VQHVLOKHSA-N
XLogP2.47
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]prop-2-enamide
CID 121139281
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide
CID 171137333
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842683
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
CID 97288890
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide
CID 99818521
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]prop-2-enamide
CID 121116468
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide (CID 90515645) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCn1cnc(-c2ccccc2)cc1=O.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide?
The InChIKey is JGTYDKMLLCRQCF-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H19N3O4/c26-21(9-7-16-6-8-19-20(12-16)29-15-28-19)23-10-11-25-14-24-18(13-22(25)27)17-4-2-1-3-5-17/h1-9,12-14H,10-11,15H2,(H,23,26)/b9-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide has a molecular weight of 389.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 90515645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).