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

C20H24N8 — CID 10134143

IUPAC4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2ncn[nH]2)cc1Nc1ncnc(N(C)CC(C)(C)C)c1C#N
InChIInChI=1S/C20H24N8/c1-13-6-7-14(17-23-12-25-27-17)8-16(13)26-18-15(9-21)19(24-11-22-18)28(5)10-20(2,3)4/h6-8,11-12H,10H2,1-5H3,(H,22,24,26)(H,23,25,27)
InChIKeyOPTJUOMHYBCQHW-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.67
Rot. Bonds5

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

4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile (PubChem CID 10134143) has the molecular formula C20H24N8 and a molecular weight of 376.47 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile
PubChem CID10134143
Molecular FormulaC20H24N8
Molecular Weight376.47 g/mol
Exact Mass376.21
IUPAC Name4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2ncn[nH]2)cc1Nc1ncnc(N(C)CC(C)(C)C)c1C#N
InChIInChI=1S/C20H24N8/c1-13-6-7-14(17-23-12-25-27-17)8-16(13)26-18-15(9-21)19(24-11-22-18)28(5)10-20(2,3)4/h6-8,11-12H,10H2,1-5H3,(H,22,24,26)(H,23,25,27)
InChIKeyOPTJUOMHYBCQHW-UHFFFAOYSA-N
XLogP3.67
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl(methyl)amino]-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]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile (CID 10134143) is 4-[2,2-dimethylpropyl(methyl)amino]-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]-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]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile is Cc1ccc(-c2ncn[nH]2)cc1Nc1ncnc(N(C)CC(C)(C)C)c1C#N.
What is the InChIKey of 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is OPTJUOMHYBCQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8/c1-13-6-7-14(17-23-12-25-27-17)8-16(13)26-18-15(9-21)19(24-11-22-18)28(5)10-20(2,3)4/h6-8,11-12H,10H2,1-5H3,(H,22,24,26)(H,23,25,27).
What are the key properties of 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile?
4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 376.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl(methyl)amino]-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 10134143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).