(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one

C14H16N4O — CID 159236458

IUPAC(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one
SMILESCCc1ncc(C(=O)/C=C/c2cnc(C)n2C)cn1
InChIInChI=1S/C14H16N4O/c1-4-14-16-7-11(8-17-14)13(19)6-5-12-9-15-10(2)18(12)3/h5-9H,4H2,1-3H3/b6-5+
InChIKeyZGFXOKCSJJTQRN-AATRIKPKSA-N
MW256.31 g/mol
LogP1.98
Rot. Bonds4

About (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one

(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one (PubChem CID 159236458) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one
PubChem CID159236458
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one
SMILESCCc1ncc(C(=O)/C=C/c2cnc(C)n2C)cn1
InChIInChI=1S/C14H16N4O/c1-4-14-16-7-11(8-17-14)13(19)6-5-12-9-15-10(2)18(12)3/h5-9H,4H2,1-3H3/b6-5+
InChIKeyZGFXOKCSJJTQRN-AATRIKPKSA-N
XLogP1.98
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
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-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one (CID 159236458) is (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one is CCc1ncc(C(=O)/C=C/c2cnc(C)n2C)cn1.
What is the InChIKey of (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one?
The InChIKey is ZGFXOKCSJJTQRN-AATRIKPKSA-N. The full InChI is InChI=1S/C14H16N4O/c1-4-14-16-7-11(8-17-14)13(19)6-5-12-9-15-10(2)18(12)3/h5-9H,4H2,1-3H3/b6-5+.
What are the key properties of (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one?
(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 256.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-ethylpyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 159236458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).