(E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one

C15H16N4O — CID 58710587

IUPAC(E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1nc(-c2ccccc2)cnc1N
InChIInChI=1S/C15H16N4O/c1-19(2)9-8-13(20)14-15(16)17-10-12(18-14)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,16,17)/b9-8+
InChIKeyMLWUATHCTXWBBS-CMDGGOBGSA-N
MW268.32 g/mol
LogP1.98
Rot. Bonds4

About (E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 58710587) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is (E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID58710587
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name(E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1nc(-c2ccccc2)cnc1N
InChIInChI=1S/C15H16N4O/c1-19(2)9-8-13(20)14-15(16)17-10-12(18-14)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,16,17)/b9-8+
InChIKeyMLWUATHCTXWBBS-CMDGGOBGSA-N
XLogP1.98
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
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)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one (CID 58710587) is (E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1nc(-c2ccccc2)cnc1N.
What is the InChIKey of (E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is MLWUATHCTXWBBS-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H16N4O/c1-19(2)9-8-13(20)14-15(16)17-10-12(18-14)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,16,17)/b9-8+.
What are the key properties of (E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 268.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-amino-6-phenylpyrazin-2-yl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 58710587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).