(E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide

C17H18N4O3 — CID 131915655

IUPAC(E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide
SMILESNc1ncc(/C=C/C(=O)NCCC2COc3ccccc3O2)cn1
InChIInChI=1S/C17H18N4O3/c18-17-20-9-12(10-21-17)5-6-16(22)19-8-7-13-11-23-14-3-1-2-4-15(14)24-13/h1-6,9-10,13H,7-8,11H2,(H,19,22)(H2,18,20,21)/b6-5+
InChIKeyLFHDIXASXABZCT-AATRIKPKSA-N
MW326.36 g/mol
LogP1.42
Rot. Bonds5

About (E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide

(E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide (PubChem CID 131915655) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide
PubChem CID131915655
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide
SMILESNc1ncc(/C=C/C(=O)NCCC2COc3ccccc3O2)cn1
InChIInChI=1S/C17H18N4O3/c18-17-20-9-12(10-21-17)5-6-16(22)19-8-7-13-11-23-14-3-1-2-4-15(14)24-13/h1-6,9-10,13H,7-8,11H2,(H,19,22)(H2,18,20,21)/b6-5+
InChIKeyLFHDIXASXABZCT-AATRIKPKSA-N
XLogP1.42
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylprop-2-enamide
CID 5337464
5-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]pyrimidin-2-amine
CID 124755755
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
methyl 4-[(E)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 8872413
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 17416536
4-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 72938000
(E)-3-(2-aminopyrimidin-5-yl)-N-(3-cyclopentylpropyl)prop-2-enamide
CID 131946890
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 97153419
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(furan-2-yl)prop-2-enamide
CID 3145411
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7434232
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-quinolin-8-ylprop-2-enamide
CID 42937673

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide (CID 131915655) is (E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide is Nc1ncc(/C=C/C(=O)NCCC2COc3ccccc3O2)cn1.
What is the InChIKey of (E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide?
The InChIKey is LFHDIXASXABZCT-AATRIKPKSA-N. The full InChI is InChI=1S/C17H18N4O3/c18-17-20-9-12(10-21-17)5-6-16(22)19-8-7-13-11-23-14-3-1-2-4-15(14)24-13/h1-6,9-10,13H,7-8,11H2,(H,19,22)(H2,18,20,21)/b6-5+.
What are the key properties of (E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide?
(E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide has a molecular weight of 326.36 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-aminopyrimidin-5-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 131915655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).