methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate

C13H15N3O3 — CID 123856199

IUPACmethyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cc(C)c(C#N)c(C)n1
InChIInChI=1S/C13H15N3O3/c1-8-6-11(15-9(2)10(8)7-14)16-12(17)4-5-13(18)19-3/h6H,4-5H2,1-3H3,(H,15,16,17)
InChIKeyYDVKRVVXZTYWRQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.46
Rot. Bonds4

About methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate

methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate (PubChem CID 123856199) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate
PubChem CID123856199
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Namemethyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cc(C)c(C#N)c(C)n1
InChIInChI=1S/C13H15N3O3/c1-8-6-11(15-9(2)10(8)7-14)16-12(17)4-5-13(18)19-3/h6H,4-5H2,1-3H3,(H,15,16,17)
InChIKeyYDVKRVVXZTYWRQ-UHFFFAOYSA-N
XLogP1.46
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate with MolForge

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Related Compounds

methyl 3-[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]propanoate
CID 81061329
methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62957492
N-(5-cyano-6-ethoxy-4-methyl-2-pyridinyl)acetamide
CID 11622644
6-(cyclopropylmethylamino)-2,4-dimethylpyridine-3-carbonitrile
CID 162636895
methyl 4-(4-cyanoanilino)-4-oxobutanoate
CID 721957
methyl 4-(4-iodo-2-methylanilino)-4-oxobutanoate
CID 683994
(2S)-2-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 162629527
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
methyl 4-[(5-methyl-2-pyridinyl)amino]-4-oxobutanoate
CID 47150722
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
N-(5-cyano-4,6-dimethyl-2-pyridinyl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596316
6-[[(2R)-3-(dimethylamino)-2-hydroxypropyl]amino]-2,4-dimethylpyridine-3-carbonitrile
CID 125446747

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate (CID 123856199) is methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cc(C)c(C#N)c(C)n1.
What is the InChIKey of methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate?
The InChIKey is YDVKRVVXZTYWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-6-11(15-9(2)10(8)7-14)16-12(17)4-5-13(18)19-3/h6H,4-5H2,1-3H3,(H,15,16,17).
What are the key properties of methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate?
methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate has a molecular weight of 261.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-cyano-4,6-dimethyl-2-pyridinyl)amino]-4-oxobutanoate is sourced from PubChem (CID 123856199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).