[3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium

C15H17ClN4OY-2 — CID 159495116

IUPAC[3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium
SMILESCc1ccc(CNc2nc(N)c([C-]=O)nc2Cl)cc1.[CH2-]C.[Y]
InChIInChI=1S/C13H12ClN4O.C2H5.Y/c1-8-2-4-9(5-3-8)6-16-13-11(14)17-10(7-19)12(15)18-13;1-2;/h2-5H,6H2,1H3,(H3,15,16,18);1H2,2H3;/q2*-1;
InChIKeyARSSMFXFPYHDHD-UHFFFAOYSA-N
MW393.69 g/mol
LogP2.93
Rot. Bonds4

About [3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium

[3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium (PubChem CID 159495116) has the molecular formula C15H17ClN4OY-2 and a molecular weight of 393.69 g/mol. Its IUPAC name is [3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium.

Molecular Properties

Compound Name[3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium
PubChem CID159495116
Molecular FormulaC15H17ClN4OY-2
Molecular Weight393.69 g/mol
Exact Mass393.02
IUPAC Name[3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium
SMILESCc1ccc(CNc2nc(N)c([C-]=O)nc2Cl)cc1.[CH2-]C.[Y]
InChIInChI=1S/C13H12ClN4O.C2H5.Y/c1-8-2-4-9(5-3-8)6-16-13-11(14)17-10(7-19)12(15)18-13;1-2;/h2-5H,6H2,1H3,(H3,15,16,18);1H2,2H3;/q2*-1;
InChIKeyARSSMFXFPYHDHD-UHFFFAOYSA-N
XLogP2.93
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.69
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium?
The IUPAC name of [3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium (CID 159495116) is [3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium.
What is the SMILES notation for [3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium?
The canonical SMILES for [3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium is Cc1ccc(CNc2nc(N)c([C-]=O)nc2Cl)cc1.[CH2-]C.[Y].
What is the InChIKey of [3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium?
The InChIKey is ARSSMFXFPYHDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN4O.C2H5.Y/c1-8-2-4-9(5-3-8)6-16-13-11(14)17-10(7-19)12(15)18-13;1-2;/h2-5H,6H2,1H3,(H3,15,16,18);1H2,2H3;/q2*-1;.
What are the key properties of [3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium?
[3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium has a molecular weight of 393.69 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-chloro-5-[(4-methylphenyl)methylamino]pyrazin-2-yl]methanone;ethane;yttrium is sourced from PubChem (CID 159495116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).