ethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate

C13H19N3O2 — CID 139618465

IUPACethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(CC)nc1CCN
InChIInChI=1S/C13H19N3O2/c1-3-12-15-9-10(11(16-12)7-8-14)5-6-13(17)18-4-2/h5-6,9H,3-4,7-8,14H2,1-2H3/b6-5+
InChIKeyBAZDNWBYVJZRJD-AATRIKPKSA-N
MW249.31 g/mol
LogP1.12
Rot. Bonds6

About ethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate (PubChem CID 139618465) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate
PubChem CID139618465
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nameethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(CC)nc1CCN
InChIInChI=1S/C13H19N3O2/c1-3-12-15-9-10(11(16-12)7-8-14)5-6-13(17)18-4-2/h5-6,9H,3-4,7-8,14H2,1-2H3/b6-5+
InChIKeyBAZDNWBYVJZRJD-AATRIKPKSA-N
XLogP1.12
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029
ethyl 3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate
CID 59996139
ethyl (Z)-3-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]prop-2-enoate
CID 142261856
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
5-chloro-2-methylpyrimidin-4-amine;ethyl (E)-3-(4-amino-2-methylpyrimidin-5-yl)prop-2-enoate
CID 157224103
ethyl 3-(5-hydroxy-2-pyridinyl)prop-2-enoate
CID 67270386
ethyl 3-pyrazin-2-ylprop-2-enoate
CID 123243841
ethyl 3-(2-cyanopyrimidin-5-yl)prop-2-enoate
CID 169480203
ethyl 3-(5-hydroxypyrimidin-2-yl)prop-2-enoate
CID 169480006
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl (E)-3-(5-bromopyrazin-2-yl)prop-2-enoate
CID 53259408
ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
CID 142796744

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate (CID 139618465) is ethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(CC)nc1CCN.
What is the InChIKey of ethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate?
The InChIKey is BAZDNWBYVJZRJD-AATRIKPKSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-12-15-9-10(11(16-12)7-8-14)5-6-13(17)18-4-2/h5-6,9H,3-4,7-8,14H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate?
ethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate has a molecular weight of 249.31 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(2-aminoethyl)-2-ethylpyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 139618465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).