methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate

C15H14N4O2 — CID 107542928

IUPACmethyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate
SMILESCOC(=O)C(Nc1nc(C)cc(C#N)n1)c1ccccc1
InChIInChI=1S/C15H14N4O2/c1-10-8-12(9-16)18-15(17-10)19-13(14(20)21-2)11-6-4-3-5-7-11/h3-8,13H,1-2H3,(H,17,18,19)
InChIKeyYLVAKAOQEJGHDK-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.98
Rot. Bonds4

About methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate

methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate (PubChem CID 107542928) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate
PubChem CID107542928
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Namemethyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate
SMILESCOC(=O)C(Nc1nc(C)cc(C#N)n1)c1ccccc1
InChIInChI=1S/C15H14N4O2/c1-10-8-12(9-16)18-15(17-10)19-13(14(20)21-2)11-6-4-3-5-7-11/h3-8,13H,1-2H3,(H,17,18,19)
InChIKeyYLVAKAOQEJGHDK-UHFFFAOYSA-N
XLogP1.98
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-hydroxy-1-phenylethyl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107552024
methyl 2-[(4-methylpyrimidin-2-yl)amino]-2-phenylacetate
CID 55133777
methyl (2S)-2-phenyl-2-(pyrimidin-2-ylamino)acetate
CID 94357367
methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate
CID 62309140
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]benzoate
CID 110383551
(2R)-2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-4-methylpentanoic acid
CID 122049258
methyl 2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-phenylacetate
CID 62111309
methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate
CID 116795818
methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate
CID 40634088
methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate
CID 104711840
methyl 2-phenyl-2-(3,4,5-trimethylanilino)acetate
CID 162406371
methyl 2-(5-chloro-2-cyanoanilino)-2-phenylacetate
CID 63081565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate?
The IUPAC name of methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate (CID 107542928) is methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate is COC(=O)C(Nc1nc(C)cc(C#N)n1)c1ccccc1.
What is the InChIKey of methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate?
The InChIKey is YLVAKAOQEJGHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-10-8-12(9-16)18-15(17-10)19-13(14(20)21-2)11-6-4-3-5-7-11/h3-8,13H,1-2H3,(H,17,18,19).
What are the key properties of methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate?
methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate has a molecular weight of 282.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyano-6-methylpyrimidin-2-yl)amino]-2-phenylacetate is sourced from PubChem (CID 107542928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).