8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione

C20H25N5O2 — CID 983150

IUPAC8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(NC3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C20H25N5O2/c1-13-7-6-8-14(11-13)12-25-16-17(24(2)20(27)23-18(16)26)22-19(25)21-15-9-4-3-5-10-15/h6-8,11,15H,3-5,9-10,12H2,1-2H3,(H,21,22)(H,23,26,27)
InChIKeyRNZCQTSUMPXBQM-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.52
Rot. Bonds4

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

8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (PubChem CID 983150) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
PubChem CID983150
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
SMILESCc1cccc(Cn2c(NC3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1
InChIInChI=1S/C20H25N5O2/c1-13-7-6-8-14(11-13)12-25-16-17(24(2)20(27)23-18(16)26)22-19(25)21-15-9-4-3-5-10-15/h6-8,11,15H,3-5,9-10,12H2,1-2H3,(H,21,22)(H,23,26,27)
InChIKeyRNZCQTSUMPXBQM-UHFFFAOYSA-N
XLogP2.52
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1089301
3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione
CID 3833228
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-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 3856941
N-cyclohexyl-2-[8-(cyclohexylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 657449
8-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 44967615
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 171133687
8-[benzyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983208
3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3521785
3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione
CID 3120073
7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 3164271
8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 2985602

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione (CID 983150) is 8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is Cc1cccc(Cn2c(NC3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1.
What is the InChIKey of 8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is RNZCQTSUMPXBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-13-7-6-8-14(11-13)12-25-16-17(24(2)20(27)23-18(16)26)22-19(25)21-15-9-4-3-5-10-15/h6-8,11,15H,3-5,9-10,12H2,1-2H3,(H,21,22)(H,23,26,27).
What are the key properties of 8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione?
8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 367.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 983150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).