(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide

C19H20N4O4 — CID 122318760

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCc1nccc(N2CCOCC2)n1
InChIInChI=1S/C19H20N4O4/c24-19(4-2-14-1-3-15-16(11-14)27-13-26-15)21-12-17-20-6-5-18(22-17)23-7-9-25-10-8-23/h1-6,11H,7-10,12-13H2,(H,21,24)/b4-2+
InChIKeyQCVIBXVXKYNJPP-DUXPYHPUSA-N
MW368.39 g/mol
LogP1.37
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide (PubChem CID 122318760) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide
PubChem CID122318760
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCc1nccc(N2CCOCC2)n1
InChIInChI=1S/C19H20N4O4/c24-19(4-2-14-1-3-15-16(11-14)27-13-26-15)21-12-17-20-6-5-18(22-17)23-7-9-25-10-8-23/h1-6,11H,7-10,12-13H2,(H,21,24)/b4-2+
InChIKeyQCVIBXVXKYNJPP-DUXPYHPUSA-N
XLogP1.37
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluorophenyl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318884
(E)-3-(2-chlorophenyl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 122318746
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]prop-2-enamide
CID 122294107
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842683
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]prop-2-enamide
CID 72718012
2-methyl-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]propanamide
CID 72718086
(E)-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]-3-phenylprop-2-enamide
CID 71807450
1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966664
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]pentanamide
CID 72718087
4-fluoro-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]benzamide
CID 91966739
3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 55978944

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide (CID 122318760) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCc1nccc(N2CCOCC2)n1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide?
The InChIKey is QCVIBXVXKYNJPP-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H20N4O4/c24-19(4-2-14-1-3-15-16(11-14)27-13-26-15)21-12-17-20-6-5-18(22-17)23-7-9-25-10-8-23/h1-6,11H,7-10,12-13H2,(H,21,24)/b4-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide has a molecular weight of 368.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 122318760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).