(E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane

C12H19N3OS — CID 91447435

IUPAC(E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane
SMILESCC.CSc1nccc(C(=O)/C=C/N(C)C)n1
InChIInChI=1S/C10H13N3OS.C2H6/c1-13(2)7-5-9(14)8-4-6-11-10(12-8)15-3;1-2/h4-7H,1-3H3;1-2H3/b7-5+;
InChIKeyBWGXAJNJLVZDHW-GZOLSCHFSA-N
MW253.37 g/mol
LogP2.48
Rot. Bonds4

About (E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane

(E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane (PubChem CID 91447435) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane
PubChem CID91447435
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name(E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane
SMILESCC.CSc1nccc(C(=O)/C=C/N(C)C)n1
InChIInChI=1S/C10H13N3OS.C2H6/c1-13(2)7-5-9(14)8-4-6-11-10(12-8)15-3;1-2/h4-7H,1-3H3;1-2H3/b7-5+;
InChIKeyBWGXAJNJLVZDHW-GZOLSCHFSA-N
XLogP2.48
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.48
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-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane?
The IUPAC name of (E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane (CID 91447435) is (E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane?
The canonical SMILES for (E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane is CC.CSc1nccc(C(=O)/C=C/N(C)C)n1.
What is the InChIKey of (E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane?
The InChIKey is BWGXAJNJLVZDHW-GZOLSCHFSA-N. The full InChI is InChI=1S/C10H13N3OS.C2H6/c1-13(2)7-5-9(14)8-4-6-11-10(12-8)15-3;1-2/h4-7H,1-3H3;1-2H3/b7-5+;.
What are the key properties of (E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane?
(E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane has a molecular weight of 253.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one;ethane is sourced from PubChem (CID 91447435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).