4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide

C19H19N3O4 — CID 143333199

IUPAC4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide
SMILESCCCCc1c(C(=O)NC=O)c(NC)oc(=O)c1-c1ccc(C#N)cc1
InChIInChI=1S/C19H19N3O4/c1-3-4-5-14-15(13-8-6-12(10-20)7-9-13)19(25)26-18(21-2)16(14)17(24)22-11-23/h6-9,11,21H,3-5H2,1-2H3,(H,22,23,24)
InChIKeyPCACPSXPDWAWDQ-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.45
Rot. Bonds7

About 4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide

4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide (PubChem CID 143333199) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide.

Molecular Properties

Compound Name4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide
PubChem CID143333199
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide
SMILESCCCCc1c(C(=O)NC=O)c(NC)oc(=O)c1-c1ccc(C#N)cc1
InChIInChI=1S/C19H19N3O4/c1-3-4-5-14-15(13-8-6-12(10-20)7-9-13)19(25)26-18(21-2)16(14)17(24)22-11-23/h6-9,11,21H,3-5H2,1-2H3,(H,22,23,24)
InChIKeyPCACPSXPDWAWDQ-UHFFFAOYSA-N
XLogP2.45
TPSA112.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(5-cyano-6-methoxy-2-oxo-3,4-dihydro-1H-pyridin-3-yl)ethyl]benzoate
CID 10543262
N-[(2R)-3-methyl-5-oxo-4-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2H-furan-2-yl]acetamide
CID 53943983
4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile
CID 58317103
4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)benzonitrile
CID 58317214
4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide;ethane
CID 143332936
4-butyl-N-formyl-2-(methylamino)-6-oxo-5-phenylpyran-3-carboxamide;ethane
CID 143333145
4-[5-[(E)-but-1-enyl]-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]benzonitrile
CID 163741064
4-butyl-5-(4-chlorophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide
CID 143332937
4-butyl-N-formyl-2-(methylamino)-6-oxo-5-phenylpyran-3-carboxamide
CID 143333146
ethyl 6-amino-5-cyano-2-methyl-4-[4-(methylcarbamoyl)phenyl]-4H-pyran-3-carboxylate
CID 169391240

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide?
The IUPAC name of 4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide (CID 143333199) is 4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide.
What is the SMILES notation for 4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide?
The canonical SMILES for 4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide is CCCCc1c(C(=O)NC=O)c(NC)oc(=O)c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide?
The InChIKey is PCACPSXPDWAWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-3-4-5-14-15(13-8-6-12(10-20)7-9-13)19(25)26-18(21-2)16(14)17(24)22-11-23/h6-9,11,21H,3-5H2,1-2H3,(H,22,23,24).
What are the key properties of 4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide?
4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-(4-cyanophenyl)-N-formyl-2-(methylamino)-6-oxopyran-3-carboxamide is sourced from PubChem (CID 143333199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).