5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile

C19H16ClN3O2 — CID 3514864

IUPAC5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C19H16ClN3O2/c1-9-4-5-15-12(6-9)7-13(18(20)23-15)17-14(8-21)19(22)25-11(3)16(17)10(2)24/h4-7,17H,22H2,1-3H3
InChIKeyKUAILLNDAJLZTJ-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.87
Rot. Bonds2

About 5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile

5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 3514864) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
PubChem CID3514864
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C19H16ClN3O2/c1-9-4-5-15-12(6-9)7-13(18(20)23-15)17-14(8-21)19(22)25-11(3)16(17)10(2)24/h4-7,17H,22H2,1-3H3
InChIKeyKUAILLNDAJLZTJ-UHFFFAOYSA-N
XLogP3.87
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-(2-chloro-6-methylquinolin-3-yl)-N-(4-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxamide
CID 23908247
(4S)-5-acetyl-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 1140197
ethyl 6-amino-4-(2-chloro-6-ethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3141895
5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3169289
(4R)-6-amino-4-(2-chloro-6-methylquinolin-3-yl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4H-pyran-3-carboxamide
CID 1132011
5-acetyl-2-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3169283
ethyl (4R)-6-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1130175
ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3168008
2-methoxyethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3170408
ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate
CID 1130170
methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1151154
(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of 5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile (CID 3514864) is 5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile is CC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2nc1Cl.
What is the InChIKey of 5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is KUAILLNDAJLZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-9-4-5-15-12(6-9)7-13(18(20)23-15)17-14(8-21)19(22)25-11(3)16(17)10(2)24/h4-7,17H,22H2,1-3H3.
What are the key properties of 5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile?
5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 353.81 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 3514864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).