methyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium

C17H16ClN2O3Y- — CID 59519396

IUPACmethyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium
SMILESCOC(=O)c1nc(C(C)=O)c(Cl)c(C)c1Nc1cc[c-]cc1C.[Y]
InChIInChI=1S/C17H16ClN2O3.Y/c1-9-7-5-6-8-12(9)19-14-10(2)13(18)15(11(3)21)20-16(14)17(22)23-4;/h6-8,19H,1-4H3;/q-1;
InChIKeyCXGJQLFSNVKNJR-UHFFFAOYSA-N
MW420.69 g/mol
LogP3.88
Rot. Bonds4

About methyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium

methyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium (PubChem CID 59519396) has the molecular formula C17H16ClN2O3Y- and a molecular weight of 420.69 g/mol. Its IUPAC name is methyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium.

Molecular Properties

Compound Namemethyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium
PubChem CID59519396
Molecular FormulaC17H16ClN2O3Y-
Molecular Weight420.69 g/mol
Exact Mass419.99
IUPAC Namemethyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium
SMILESCOC(=O)c1nc(C(C)=O)c(Cl)c(C)c1Nc1cc[c-]cc1C.[Y]
InChIInChI=1S/C17H16ClN2O3.Y/c1-9-7-5-6-8-12(9)19-14-10(2)13(18)15(11(3)21)20-16(14)17(22)23-4;/h6-8,19H,1-4H3;/q-1;
InChIKeyCXGJQLFSNVKNJR-UHFFFAOYSA-N
XLogP3.88
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.69
LogP ≤ 53.88
H-Bond Donors ≤ 51
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 methyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium?
The IUPAC name of methyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium (CID 59519396) is methyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium.
What is the SMILES notation for methyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium?
The canonical SMILES for methyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium is COC(=O)c1nc(C(C)=O)c(Cl)c(C)c1Nc1cc[c-]cc1C.[Y].
What is the InChIKey of methyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium?
The InChIKey is CXGJQLFSNVKNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN2O3.Y/c1-9-7-5-6-8-12(9)19-14-10(2)13(18)15(11(3)21)20-16(14)17(22)23-4;/h6-8,19H,1-4H3;/q-1;.
What are the key properties of methyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium?
methyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium has a molecular weight of 420.69 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-5-chloro-4-methyl-3-[(2-methylbenzene-4-id-1-yl)amino]pyridine-2-carboxylate;yttrium is sourced from PubChem (CID 59519396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).