ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate

C16H23N3O3 — CID 122225385

IUPACethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=C(C(=O)N(C(C)C)C(C)C)C=CC1C#N
InChIInChI=1S/C16H23N3O3/c1-6-22-16(21)18-10-13(7-8-14(18)9-17)15(20)19(11(2)3)12(4)5/h7-8,10-12,14H,6H2,1-5H3
InChIKeyGPPKJDMNTPMQHW-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.44
Rot. Bonds4

About ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate

ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate (PubChem CID 122225385) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
PubChem CID122225385
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nameethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=C(C(=O)N(C(C)C)C(C)C)C=CC1C#N
InChIInChI=1S/C16H23N3O3/c1-6-22-16(21)18-10-13(7-8-14(18)9-17)15(20)19(11(2)3)12(4)5/h7-8,10-12,14H,6H2,1-5H3
InChIKeyGPPKJDMNTPMQHW-UHFFFAOYSA-N
XLogP2.44
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-cyano-5-(dimethylcarbamoyl)-2H-pyridine-1-carboxylate
CID 101352770
2,2-dimethylpropyl 4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
CID 134998230
2,2-dimethylpropyl (2S)-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
CID 101352772
2,2-dimethylpropyl (2S)-4-chloro-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
CID 101352774
2,2-dimethylpropyl (2S)-4-bromo-2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate
CID 101352775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate (CID 122225385) is ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate is CCOC(=O)N1C=C(C(=O)N(C(C)C)C(C)C)C=CC1C#N.
What is the InChIKey of ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate?
The InChIKey is GPPKJDMNTPMQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-6-22-16(21)18-10-13(7-8-14(18)9-17)15(20)19(11(2)3)12(4)5/h7-8,10-12,14H,6H2,1-5H3.
What are the key properties of ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate?
ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-[di(propan-2-yl)carbamoyl]-2H-pyridine-1-carboxylate is sourced from PubChem (CID 122225385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).