(E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide

C12H17N3O3 — CID 110488953

IUPAC(E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide
SMILESCCOc1ncc(/C=C/C(=O)N(C)CCO)cn1
InChIInChI=1S/C12H17N3O3/c1-3-18-12-13-8-10(9-14-12)4-5-11(17)15(2)6-7-16/h4-5,8-9,16H,3,6-7H2,1-2H3/b5-4+
InChIKeyWKAYPECCEVUTEF-SNAWJCMRSA-N
MW251.29 g/mol
LogP0.34
Rot. Bonds6

About (E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide

(E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide (PubChem CID 110488953) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide
PubChem CID110488953
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide
SMILESCCOc1ncc(/C=C/C(=O)N(C)CCO)cn1
InChIInChI=1S/C12H17N3O3/c1-3-18-12-13-8-10(9-14-12)4-5-11(17)15(2)6-7-16/h4-5,8-9,16H,3,6-7H2,1-2H3/b5-4+
InChIKeyWKAYPECCEVUTEF-SNAWJCMRSA-N
XLogP0.34
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.34
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide (CID 110488953) is (E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide is CCOc1ncc(/C=C/C(=O)N(C)CCO)cn1.
What is the InChIKey of (E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide?
The InChIKey is WKAYPECCEVUTEF-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-18-12-13-8-10(9-14-12)4-5-11(17)15(2)6-7-16/h4-5,8-9,16H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of (E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide?
(E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide has a molecular weight of 251.29 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxypyrimidin-5-yl)-N-(2-hydroxyethyl)-N-methylprop-2-enamide is sourced from PubChem (CID 110488953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).