8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C21H24F3N5O3 — CID 23527117

IUPAC8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC(F)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C21H24F3N5O3/c1-27-17-16(18(30)28(2)20(27)31)29(19(26-17)25-14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)32-21(22,23)24/h8-11,14H,3-7,12H2,1-2H3,(H,25,26)
InChIKeyUUXZTXPZGBDGFB-UHFFFAOYSA-N
MW451.45 g/mol
LogP3.13
Rot. Bonds5

About 8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 23527117) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is 8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID23527117
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC Name8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC(F)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C21H24F3N5O3/c1-27-17-16(18(30)28(2)20(27)31)29(19(26-17)25-14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)32-21(22,23)24/h8-11,14H,3-7,12H2,1-2H3,(H,25,26)
InChIKeyUUXZTXPZGBDGFB-UHFFFAOYSA-N
XLogP3.13
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11502157
7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 23527089
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
8-(cyclohexylamino)-1,3-dimethyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
CID 23527111
7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 1277648
8-(cyclohexylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-(cyclohexylamino)-7-[(4-methoxy-3-methylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 158952850
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
CID 23527110
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione
CID 23527109
8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11589609
8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980870
1,3,7-trimethyl-8-[3-[4-(trifluoromethoxy)phenoxy]propoxy]purine-2,6-dione
CID 172772688
2-[7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 3538756

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 23527117) is 8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC(F)(F)F)cc2)n(C)c1=O.
What is the InChIKey of 8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The InChIKey is UUXZTXPZGBDGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3/c1-27-17-16(18(30)28(2)20(27)31)29(19(26-17)25-14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)32-21(22,23)24/h8-11,14H,3-7,12H2,1-2H3,(H,25,26).
What are the key properties of 8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 451.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 23527117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).