7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione

C16H18ClN5O2 — CID 796599

IUPAC7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN5O2/c1-4-18-15-19-13-12(14(23)21(3)16(24)20(13)2)22(15)9-10-5-7-11(17)8-6-10/h5-8H,4,9H2,1-3H3,(H,18,19)
InChIKeyIUHAZHCBFYWDDG-UHFFFAOYSA-N
MW347.81 g/mol
LogP1.57
Rot. Bonds4

About 7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 796599) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID796599
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN5O2/c1-4-18-15-19-13-12(14(23)21(3)16(24)20(13)2)22(15)9-10-5-7-11(17)8-6-10/h5-8H,4,9H2,1-3H3,(H,18,19)
InChIKeyIUHAZHCBFYWDDG-UHFFFAOYSA-N
XLogP1.57
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
8-(3-Chlorostyryl)caffeine
CID 5353365
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine
CID 92411
Ibezapolstat
CID 136022209
1,3-Diethyl-8-phenylxanthine
CID 1328

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione (CID 796599) is 7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione is CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is IUHAZHCBFYWDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-4-18-15-19-13-12(14(23)21(3)16(24)20(13)2)22(15)9-10-5-7-11(17)8-6-10/h5-8H,4,9H2,1-3H3,(H,18,19).
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 347.81 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-(ethylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 796599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).