N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine

C22H18N8O — CID 66499108

IUPACN-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
SMILESCOc1ccc(Nc2nccc(-c3nnc4nc(-c5ccccc5)nn4c3C)n2)cc1
InChIInChI=1S/C22H18N8O/c1-14-19(27-28-22-26-20(29-30(14)22)15-6-4-3-5-7-15)18-12-13-23-21(25-18)24-16-8-10-17(31-2)11-9-16/h3-13H,1-2H3,(H,23,24,25)
InChIKeyOCWGDKLCUJBPNU-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.70
Rot. Bonds5

About N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine

N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine (PubChem CID 66499108) has the molecular formula C22H18N8O and a molecular weight of 410.44 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
PubChem CID66499108
Molecular FormulaC22H18N8O
Molecular Weight410.44 g/mol
Exact Mass410.16
IUPAC NameN-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
SMILESCOc1ccc(Nc2nccc(-c3nnc4nc(-c5ccccc5)nn4c3C)n2)cc1
InChIInChI=1S/C22H18N8O/c1-14-19(27-28-22-26-20(29-30(14)22)15-6-4-3-5-7-15)18-12-13-23-21(25-18)24-16-8-10-17(31-2)11-9-16/h3-13H,1-2H3,(H,23,24,25)
InChIKeyOCWGDKLCUJBPNU-UHFFFAOYSA-N
XLogP3.70
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)-N-phenylpyrimidin-2-amine
CID 66499134
N-(3,4-dichlorophenyl)-4-(4-methyl-7-pyridin-3-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
CID 66499066
3-[2-(2-methoxyethyl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499139
N-(2,3-dimethylphenyl)-4-(4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine
CID 66499033
3-[2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499036
4-(1-benzyl-3-methylpyrazol-4-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 10292620
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-pyridin-4-yl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499065
6-methoxy-4-methyl-N-[4-(4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-yl]quinazolin-2-amine
CID 66498900
N-(4-methylphenyl)-4-(4-phenylmethoxyphenyl)pyrimidin-2-amine
CID 66493776
4-methoxy-N-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 164625490
3-[2-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]pyrimidin-4-yl]-4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine
CID 66499068
N-(4-methoxyphenyl)-4-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]pyrimidin-2-amine
CID 69428574

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine (CID 66499108) is N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine is COc1ccc(Nc2nccc(-c3nnc4nc(-c5ccccc5)nn4c3C)n2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine?
The InChIKey is OCWGDKLCUJBPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O/c1-14-19(27-28-22-26-20(29-30(14)22)15-6-4-3-5-7-15)18-12-13-23-21(25-18)24-16-8-10-17(31-2)11-9-16/h3-13H,1-2H3,(H,23,24,25).
What are the key properties of N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine?
N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine has a molecular weight of 410.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-(4-methyl-7-phenyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 66499108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).