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

C13H14N4O — CID 177284984

IUPAC(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one
SMILESCc1ncc(C(=O)/C=C/c2cnc(C)n2C)cn1
InChIInChI=1S/C13H14N4O/c1-9-14-6-11(7-15-9)13(18)5-4-12-8-16-10(2)17(12)3/h4-8H,1-3H3/b5-4+
InChIKeyLGXZNRYMANEMKI-SNAWJCMRSA-N
MW242.28 g/mol
LogP1.72
Rot. Bonds3

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

(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one (PubChem CID 177284984) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one
PubChem CID177284984
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one
SMILESCc1ncc(C(=O)/C=C/c2cnc(C)n2C)cn1
InChIInChI=1S/C13H14N4O/c1-9-14-6-11(7-15-9)13(18)5-4-12-8-16-10(2)17(12)3/h4-8H,1-3H3/b5-4+
InChIKeyLGXZNRYMANEMKI-SNAWJCMRSA-N
XLogP1.72
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.72
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-methylpyrimidin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one (CID 177284984) is (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one is Cc1ncc(C(=O)/C=C/c2cnc(C)n2C)cn1.
What is the InChIKey of (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one?
The InChIKey is LGXZNRYMANEMKI-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9-14-6-11(7-15-9)13(18)5-4-12-8-16-10(2)17(12)3/h4-8H,1-3H3/b5-4+.
What are the key properties of (E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one?
(E)-3-(2,3-dimethylimidazol-4-yl)-1-(2-methylpyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 242.28 g/mol, XLogP of 1.72, 3 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-methylpyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 177284984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).