7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione

C19H22ClN5O2 — CID 1081557

IUPAC7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2Cc1ccccc1Cl
InChIInChI=1S/C19H22ClN5O2/c1-24-16-15(17(26)23-19(24)27)25(11-12-7-5-6-10-14(12)20)18(22-16)21-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H,21,22)(H,23,26,27)
InChIKeyGJXLZPXXXZYIJK-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.87
Rot. Bonds4

About 7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione

7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione (PubChem CID 1081557) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione
PubChem CID1081557
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2Cc1ccccc1Cl
InChIInChI=1S/C19H22ClN5O2/c1-24-16-15(17(26)23-19(24)27)25(11-12-7-5-6-10-14(12)20)18(22-16)21-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H,21,22)(H,23,26,27)
InChIKeyGJXLZPXXXZYIJK-UHFFFAOYSA-N
XLogP2.87
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione (CID 1081557) is 7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione?
The InChIKey is GJXLZPXXXZYIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-24-16-15(17(26)23-19(24)27)25(11-12-7-5-6-10-14(12)20)18(22-16)21-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H,21,22)(H,23,26,27).
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione has a molecular weight of 387.87 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-(cyclohexylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 1081557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).