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

C21H27N9 — CID 10135957

IUPAC4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile
SMILESCNc1nc(Nc2cc(-c3ncn[nH]3)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1
InChIInChI=1S/C21H27N9/c1-13-7-8-14(17-24-12-25-29-17)9-16(13)26-18-15(10-22)19(28-20(23-5)27-18)30(6)11-21(2,3)4/h7-9,12H,11H2,1-6H3,(H,24,25,29)(H2,23,26,27,28)
InChIKeyFOTAFYVRYLXFSP-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.71
Rot. Bonds6

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

4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile (PubChem CID 10135957) has the molecular formula C21H27N9 and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-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-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile
PubChem CID10135957
Molecular FormulaC21H27N9
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Name4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile
SMILESCNc1nc(Nc2cc(-c3ncn[nH]3)ccc2C)c(C#N)c(N(C)CC(C)(C)C)n1
InChIInChI=1S/C21H27N9/c1-13-7-8-14(17-24-12-25-29-17)9-16(13)26-18-15(10-22)19(28-20(23-5)27-18)30(6)11-21(2,3)4/h7-9,12H,11H2,1-6H3,(H,24,25,29)(H2,23,26,27,28)
InChIKeyFOTAFYVRYLXFSP-UHFFFAOYSA-N
XLogP3.71
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-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-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile (CID 10135957) is 4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-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-(methylamino)-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-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile is CNc1nc(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-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is FOTAFYVRYLXFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9/c1-13-7-8-14(17-24-12-25-29-17)9-16(13)26-18-15(10-22)19(28-20(23-5)27-18)30(6)11-21(2,3)4/h7-9,12H,11H2,1-6H3,(H,24,25,29)(H2,23,26,27,28).
What are the key properties of 4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile?
4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 405.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethylpropyl(methyl)amino]-2-(methylamino)-6-[2-methyl-5-(1H-1,2,4-triazol-5-yl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 10135957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).