3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one

C14H16N4O — CID 69202208

IUPAC3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1cnc(-c2cccnc2)n1C
InChIInChI=1S/C14H16N4O/c1-17(2)8-6-13(19)12-10-16-14(18(12)3)11-5-4-7-15-9-11/h4-10H,1-3H3
InChIKeyBLISCTDAVHIUMS-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.74
Rot. Bonds4

About 3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one

3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one (PubChem CID 69202208) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one
PubChem CID69202208
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1cnc(-c2cccnc2)n1C
InChIInChI=1S/C14H16N4O/c1-17(2)8-6-13(19)12-10-16-14(18(12)3)11-5-4-7-15-9-11/h4-10H,1-3H3
InChIKeyBLISCTDAVHIUMS-UHFFFAOYSA-N
XLogP1.74
TPSA51.02 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 ≤ 51.74
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 3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one (CID 69202208) is 3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one is CN(C)C=CC(=O)c1cnc(-c2cccnc2)n1C.
What is the InChIKey of 3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one?
The InChIKey is BLISCTDAVHIUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-17(2)8-6-13(19)12-10-16-14(18(12)3)11-5-4-7-15-9-11/h4-10H,1-3H3.
What are the key properties of 3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one?
3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one has a molecular weight of 256.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(3-methyl-2-pyridin-3-ylimidazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 69202208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).