7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione

C21H26ClN5O3 — CID 23527089

IUPAC7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cn2c(NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1Cl
InChIInChI=1S/C21H26ClN5O3/c1-25-18-17(19(28)26(2)21(25)29)27(12-13-9-10-16(30-3)15(22)11-13)20(24-18)23-14-7-5-4-6-8-14/h9-11,14H,4-8,12H2,1-3H3,(H,23,24)
InChIKeyQMVKNWQYWJZBBB-UHFFFAOYSA-N
MW431.92 g/mol
LogP2.89
Rot. Bonds5

About 7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione

7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 23527089) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID23527089
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cn2c(NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1Cl
InChIInChI=1S/C21H26ClN5O3/c1-25-18-17(19(28)26(2)21(25)29)27(12-13-9-10-16(30-3)15(22)11-13)20(24-18)23-14-7-5-4-6-8-14/h9-11,14H,4-8,12H2,1-3H3,(H,23,24)
InChIKeyQMVKNWQYWJZBBB-UHFFFAOYSA-N
XLogP2.89
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

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-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11502157
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 23527117
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-[(2-phenylphenyl)methyl]purine-2,6-dione
CID 23527110
8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5134530
8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11589609
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione
CID 23527109
1-[(3,4-dichlorophenyl)methyl]-8-[[(3S)-3-[hydroxy(methoxy)methyl]cyclohexyl]amino]-3,7-dimethylpurine-2,6-dione
CID 145335851
8-(azetidin-3-ylamino)-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250482

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione (CID 23527089) is 7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione is COc1ccc(Cn2c(NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1Cl.
What is the InChIKey of 7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is QMVKNWQYWJZBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-25-18-17(19(28)26(2)21(25)29)27(12-13-9-10-16(30-3)15(22)11-13)20(24-18)23-14-7-5-4-6-8-14/h9-11,14H,4-8,12H2,1-3H3,(H,23,24).
What are the key properties of 7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione?
7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 431.92 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 23527089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).