(E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

C9H12N4O3 — CID 59687244

IUPAC(E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESNCCNC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H12N4O3/c10-3-4-11-7(14)2-1-6-5-12-9(16)13-8(6)15/h1-2,5H,3-4,10H2,(H,11,14)(H2,12,13,15,16)/b2-1+
InChIKeyGVESGTVSAMCPNW-OWOJBTEDSA-N
MW224.22 g/mol
LogP-1.85
Rot. Bonds4

About (E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide

(E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (PubChem CID 59687244) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is (E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
PubChem CID59687244
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name(E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
SMILESNCCNC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H12N4O3/c10-3-4-11-7(14)2-1-6-5-12-9(16)13-8(6)15/h1-2,5H,3-4,10H2,(H,11,14)(H2,12,13,15,16)/b2-1+
InChIKeyGVESGTVSAMCPNW-OWOJBTEDSA-N
XLogP-1.85
TPSA120.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide (CID 59687244) is (E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is NCCNC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
The InChIKey is GVESGTVSAMCPNW-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H12N4O3/c10-3-4-11-7(14)2-1-6-5-12-9(16)13-8(6)15/h1-2,5H,3-4,10H2,(H,11,14)(H2,12,13,15,16)/b2-1+.
What are the key properties of (E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide?
(E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide has a molecular weight of 224.22 g/mol, XLogP of -1.85, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminoethyl)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 59687244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).