5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine

C23H24N6 — CID 118544225

IUPAC5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
SMILES[2H]C([2H])([2H])C([2H])(C)c1ccccc1-c1ncc(C)c(NCc2ccc(-n3ccnn3)cc2)n1
InChIInChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)/i1D3,16D
InChIKeyVUIRVWPJNKZOSS-KFHHUZHISA-N
MW388.51 g/mol
LogP4.77
Rot. Bonds7

About 5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine

5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 118544225) has the molecular formula C23H24N6 and a molecular weight of 388.51 g/mol. Its IUPAC name is 5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
PubChem CID118544225
Molecular FormulaC23H24N6
Molecular Weight388.51 g/mol
Exact Mass388.23
IUPAC Name5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
SMILES[2H]C([2H])([2H])C([2H])(C)c1ccccc1-c1ncc(C)c(NCc2ccc(-n3ccnn3)cc2)n1
InChIInChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)/i1D3,16D
InChIKeyVUIRVWPJNKZOSS-KFHHUZHISA-N
XLogP4.77
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine (CID 118544225) is 5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine is [2H]C([2H])([2H])C([2H])(C)c1ccccc1-c1ncc(C)c(NCc2ccc(-n3ccnn3)cc2)n1.
What is the InChIKey of 5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is VUIRVWPJNKZOSS-KFHHUZHISA-N. The full InChI is InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)/i1D3,16D.
What are the key properties of 5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine?
5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 388.51 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 118544225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).