4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile

C21H27N5OS — CID 142201914

IUPAC4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Nc2cc(C(C)=O)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1
InChIInChI=1S/C21H27N5OS/c1-13-8-9-15(14(2)27)10-17(13)23-18-16(11-22)19(25-20(24-18)28-7)26(6)12-21(3,4)5/h8-10H,12H2,1-7H3,(H,23,24,25)
InChIKeyLNZLIOIHQNRBDF-UHFFFAOYSA-N
MW397.55 g/mol
LogP4.81
Rot. Bonds6

About 4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile

4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 142201914) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID142201914
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Nc2cc(C(C)=O)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1
InChIInChI=1S/C21H27N5OS/c1-13-8-9-15(14(2)27)10-17(13)23-18-16(11-22)19(25-20(24-18)28-7)26(6)12-21(3,4)5/h8-10H,12H2,1-7H3,(H,23,24,25)
InChIKeyLNZLIOIHQNRBDF-UHFFFAOYSA-N
XLogP4.81
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 10300310
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-ethylsulfinylpyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 154453478
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 10278211
3-[(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)amino]-N-methoxy-4-methylbenzamide;ethane
CID 142201961
3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide
CID 59082086
3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 71171304
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide;1-methyl-1,4-diazepane
CID 162208614
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide
CID 20800435
3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 58928536
4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]-2-[[(3R)-pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
CID 10276358
3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 20800491
methyl 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzoate
CID 11383347

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 142201914) is 4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(Nc2cc(C(C)=O)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1.
What is the InChIKey of 4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is LNZLIOIHQNRBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-13-8-9-15(14(2)27)10-17(13)23-18-16(11-22)19(25-20(24-18)28-7)26(6)12-21(3,4)5/h8-10H,12H2,1-7H3,(H,23,24,25).
What are the key properties of 4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 397.55 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-2-methylanilino)-6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 142201914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).