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

C20H24N6O4 — CID 23527109

IUPAC8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2[N+](=O)[O-])n(C)c1=O
InChIInChI=1S/C20H24N6O4/c1-23-17-16(18(27)24(2)20(23)28)25(12-13-8-6-7-11-15(13)26(29)30)19(22-17)21-14-9-4-3-5-10-14/h6-8,11,14H,3-5,9-10,12H2,1-2H3,(H,21,22)
InChIKeyVZSDLHOTASMLKB-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.13
Rot. Bonds5

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

8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 23527109) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione
PubChem CID23527109
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2[N+](=O)[O-])n(C)c1=O
InChIInChI=1S/C20H24N6O4/c1-23-17-16(18(27)24(2)20(23)28)25(12-13-8-6-7-11-15(13)26(29)30)19(22-17)21-14-9-4-3-5-10-14/h6-8,11,14H,3-5,9-10,12H2,1-2H3,(H,21,22)
InChIKeyVZSDLHOTASMLKB-UHFFFAOYSA-N
XLogP2.13
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 1277648
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
CID 23527110
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
1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione
CID 4220798
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
1,3-dimethyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 937090
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-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione
CID 59106873
7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
CID 11611568

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione (CID 23527109) is 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2[N+](=O)[O-])n(C)c1=O.
What is the InChIKey of 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is VZSDLHOTASMLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-23-17-16(18(27)24(2)20(23)28)25(12-13-8-6-7-11-15(13)26(29)30)19(22-17)21-14-9-4-3-5-10-14/h6-8,11,14H,3-5,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione?
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 412.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 23527109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).