7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione

C19H24ClN5O2 — CID 3389218

IUPAC7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN5O2/c1-3-4-5-6-11-21-18-22-16-15(17(26)23-19(27)24(16)2)25(18)12-13-7-9-14(20)10-8-13/h7-10H,3-6,11-12H2,1-2H3,(H,21,22)(H,23,26,27)
InChIKeyZRZJWDGMSRURRS-UHFFFAOYSA-N
MW389.89 g/mol
LogP3.12
Rot. Bonds8

About 7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione (PubChem CID 3389218) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione
PubChem CID3389218
Molecular FormulaC19H24ClN5O2
Molecular Weight389.89 g/mol
Exact Mass389.16
IUPAC Name7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN5O2/c1-3-4-5-6-11-21-18-22-16-15(17(26)23-19(27)24(16)2)25(18)12-13-7-9-14(20)10-8-13/h7-10H,3-6,11-12H2,1-2H3,(H,21,22)(H,23,26,27)
InChIKeyZRZJWDGMSRURRS-UHFFFAOYSA-N
XLogP3.12
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3825464
7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
CID 44892318
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-pentylpiperazin-1-yl)purine-2,6-dione
CID 16624023
8-[(4-chlorophenyl)methylsulfanyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 3113204
8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-octylpurine-2,6-dione
CID 3113194
8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678
8-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 6151412
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3107482

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione (CID 3389218) is 7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione is CCCCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione?
The InChIKey is ZRZJWDGMSRURRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2/c1-3-4-5-6-11-21-18-22-16-15(17(26)23-19(27)24(16)2)25(18)12-13-7-9-14(20)10-8-13/h7-10H,3-6,11-12H2,1-2H3,(H,21,22)(H,23,26,27).
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione has a molecular weight of 389.89 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3389218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).