7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione

C20H24BrN5O2 — CID 1277648

IUPAC7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2Br)n(C)c1=O
InChIInChI=1S/C20H24BrN5O2/c1-24-17-16(18(27)25(2)20(24)28)26(12-13-8-6-7-11-15(13)21)19(23-17)22-14-9-4-3-5-10-14/h6-8,11,14H,3-5,9-10,12H2,1-2H3,(H,22,23)
InChIKeyXXGSCGMMQTYQKC-UHFFFAOYSA-N
MW446.35 g/mol
LogP2.99
Rot. Bonds4

About 7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione

7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 1277648) has the molecular formula C20H24BrN5O2 and a molecular weight of 446.35 g/mol. Its IUPAC name is 7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID1277648
Molecular FormulaC20H24BrN5O2
Molecular Weight446.35 g/mol
Exact Mass445.11
IUPAC Name7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2Br)n(C)c1=O
InChIInChI=1S/C20H24BrN5O2/c1-24-17-16(18(27)25(2)20(24)28)26(12-13-8-6-7-11-15(13)21)19(23-17)22-14-9-4-3-5-10-14/h6-8,11,14H,3-5,9-10,12H2,1-2H3,(H,22,23)
InChIKeyXXGSCGMMQTYQKC-UHFFFAOYSA-N
XLogP2.99
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

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-(cyclohexylamino)-1,3-dimethyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
CID 23527111
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11502157
8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 67562630
7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 22310552
1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione
CID 4220798
8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 23527117
2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 70030791
7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 23527089
8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980870

Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione (CID 1277648) is 7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2Br)n(C)c1=O.
What is the InChIKey of 7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is XXGSCGMMQTYQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2/c1-24-17-16(18(27)25(2)20(24)28)26(12-13-8-6-7-11-15(13)21)19(23-17)22-14-9-4-3-5-10-14/h6-8,11,14H,3-5,9-10,12H2,1-2H3,(H,22,23).
What are the key properties of 7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione?
7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 446.35 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1277648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).