3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane

C17H20ClN5O2S — CID 142201961

IUPAC3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane
SMILESCC.CONC(=O)c1ccc(C)c(Nc2nc(SC)nc(Cl)c2C#N)c1
InChIInChI=1S/C15H14ClN5O2S.C2H6/c1-8-4-5-9(14(22)21-23-2)6-11(8)18-13-10(7-17)12(16)19-15(20-13)24-3;1-2/h4-6H,1-3H3,(H,21,22)(H,18,19,20);1-2H3
InChIKeyIDWVMFJUMHKSFM-UHFFFAOYSA-N
MW393.90 g/mol
LogP4.09
Rot. Bonds5

About 3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane

3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane (PubChem CID 142201961) has the molecular formula C17H20ClN5O2S and a molecular weight of 393.90 g/mol. Its IUPAC name is 3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane.

Molecular Properties

Compound Name3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane
PubChem CID142201961
Molecular FormulaC17H20ClN5O2S
Molecular Weight393.90 g/mol
Exact Mass393.10
IUPAC Name3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane
SMILESCC.CONC(=O)c1ccc(C)c(Nc2nc(SC)nc(Cl)c2C#N)c1
InChIInChI=1S/C15H14ClN5O2S.C2H6/c1-8-4-5-9(14(22)21-23-2)6-11(8)18-13-10(7-17)12(16)19-15(20-13)24-3;1-2/h4-6H,1-3H3,(H,21,22)(H,18,19,20);1-2H3
InChIKeyIDWVMFJUMHKSFM-UHFFFAOYSA-N
XLogP4.09
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-cyano-6-(methylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 11587673
3-[[5-cyano-6-(propylamino)pyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 11522952
4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile
CID 142201914
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 154453478
4-chloro-6-[2-methyl-5-(3-methylbutanoyl)anilino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 159716690
3-(chloroamino)-N-methoxy-4-methylbenzamide
CID 89354643
4-chloro-6-(3-fluoroanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 3310838
3-[(5-cyano-6-iodo-2-sulfanylidene-1H-pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
CID 88896395
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide
CID 20800435
3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179531
3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 20800491
methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 24755186

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane?
The IUPAC name of 3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane (CID 142201961) is 3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane.
What is the SMILES notation for 3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane?
The canonical SMILES for 3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane is CC.CONC(=O)c1ccc(C)c(Nc2nc(SC)nc(Cl)c2C#N)c1.
What is the InChIKey of 3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane?
The InChIKey is IDWVMFJUMHKSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2S.C2H6/c1-8-4-5-9(14(22)21-23-2)6-11(8)18-13-10(7-17)12(16)19-15(20-13)24-3;1-2/h4-6H,1-3H3,(H,21,22)(H,18,19,20);1-2H3.
What are the key properties of 3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane?
3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane has a molecular weight of 393.90 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane is sourced from PubChem (CID 142201961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).