[(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone

C18H27N3O — CID 145178391

IUPAC[(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone
SMILESC=C/C=C1/N=C(C(=O)N2CCCCCC2C)C=C(CC)N1C
InChIInChI=1S/C18H27N3O/c1-5-10-17-19-16(13-15(6-2)20(17)4)18(22)21-12-9-7-8-11-14(21)3/h5,10,13-14H,1,6-9,11-12H2,2-4H3/b17-10-
InChIKeyZROPHNJSLQMWTI-YVLHZVERSA-N
MW301.43 g/mol
LogP3.49
Rot. Bonds3

About [(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone

[(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone (PubChem CID 145178391) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is [(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone
PubChem CID145178391
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name[(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone
SMILESC=C/C=C1/N=C(C(=O)N2CCCCCC2C)C=C(CC)N1C
InChIInChI=1S/C18H27N3O/c1-5-10-17-19-16(13-15(6-2)20(17)4)18(22)21-12-9-7-8-11-14(21)3/h5,10,13-14H,1,6-9,11-12H2,2-4H3/b17-10-
InChIKeyZROPHNJSLQMWTI-YVLHZVERSA-N
XLogP3.49
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone?
The IUPAC name of [(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone (CID 145178391) is [(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone.
What is the SMILES notation for [(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone?
The canonical SMILES for [(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone is C=C/C=C1/N=C(C(=O)N2CCCCCC2C)C=C(CC)N1C.
What is the InChIKey of [(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone?
The InChIKey is ZROPHNJSLQMWTI-YVLHZVERSA-N. The full InChI is InChI=1S/C18H27N3O/c1-5-10-17-19-16(13-15(6-2)20(17)4)18(22)21-12-9-7-8-11-14(21)3/h5,10,13-14H,1,6-9,11-12H2,2-4H3/b17-10-.
What are the key properties of [(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone?
[(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone has a molecular weight of 301.43 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6-ethyl-1-methyl-2-prop-2-enylidenepyrimidin-4-yl]-(2-methylazepan-1-yl)methanone is sourced from PubChem (CID 145178391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).