4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile

C21H26N8S — CID 10159276

IUPAC4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile
SMILESCSc1nc(Nc2cc(-c3ncn[nH]3)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1
InChIInChI=1S/C21H26N8S/c1-13-7-8-14(17-23-12-24-28-17)9-16(13)25-18-15(10-22)19(27-20(26-18)30-6)29(5)11-21(2,3)4/h7-9,12H,11H2,1-6H3,(H,23,24,28)(H,25,26,27)
InChIKeyZPCPRYSSTJVFOS-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.39
Rot. Bonds6

About 4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile

4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile (PubChem CID 10159276) has the molecular formula C21H26N8S and a molecular weight of 422.56 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile
PubChem CID10159276
Molecular FormulaC21H26N8S
Molecular Weight422.56 g/mol
Exact Mass422.20
IUPAC Name4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile
SMILESCSc1nc(Nc2cc(-c3ncn[nH]3)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1
InChIInChI=1S/C21H26N8S/c1-13-7-8-14(17-23-12-24-28-17)9-16(13)25-18-15(10-22)19(27-20(26-18)30-6)29(5)11-21(2,3)4/h7-9,12H,11H2,1-6H3,(H,23,24,28)(H,25,26,27)
InChIKeyZPCPRYSSTJVFOS-UHFFFAOYSA-N
XLogP4.39
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile (CID 10159276) is 4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile is CSc1nc(Nc2cc(-c3ncn[nH]3)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1.
What is the InChIKey of 4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is ZPCPRYSSTJVFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8S/c1-13-7-8-14(17-23-12-24-28-17)9-16(13)25-18-15(10-22)19(27-20(26-18)30-6)29(5)11-21(2,3)4/h7-9,12H,11H2,1-6H3,(H,23,24,28)(H,25,26,27).
What are the key properties of 4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile?
4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 422.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfanyl-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 10159276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).