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

C18H22ClN5O2 — CID 25062660

IUPAC1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N(C)C)n2C
InChIInChI=1S/C18H22ClN5O2/c1-5-10-23-15-14(22(4)17(20-15)21(2)3)16(25)24(18(23)26)11-12-6-8-13(19)9-7-12/h6-9H,5,10-11H2,1-4H3
InChIKeyCIUGPGBFWIEENU-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.07
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione (PubChem CID 25062660) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
PubChem CID25062660
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N(C)C)n2C
InChIInChI=1S/C18H22ClN5O2/c1-5-10-23-15-14(22(4)17(20-15)21(2)3)16(25)24(18(23)26)11-12-6-8-13(19)9-7-12/h6-9H,5,10-11H2,1-4H3
InChIKeyCIUGPGBFWIEENU-UHFFFAOYSA-N
XLogP2.07
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 25062925
1-[(4-chlorophenyl)methyl]-8-methoxy-7-methyl-3-propylpurine-2,6-dione;8-methoxy-7-methyl-3-propylpurine-2,6-dione
CID 158376153
8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione
CID 25062127
1-[(4-chlorophenyl)methyl]-8-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-3-propylpurine-2,6-dione
CID 25063186
1-[(4-chlorophenyl)methyl]-8-[2-(ethylamino)ethylamino]-3,7-dimethylpurine-2,6-dione
CID 3839447
8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
CID 27370839
1-[(4-chlorophenyl)methyl]-8-(1-hydroxyethyl)-3-propyl-7H-purine-2,6-dione;propane
CID 145498523
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 662349
7-[(4-chlorophenyl)methyl]-3-methyl-1-propyl-8-propylsulfanylpurine-2,6-dione;ethane;propane-1-thiol
CID 144762164
8-(4-chlorophenyl)sulfanyl-1-[(4-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3939958
8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione
CID 129269146
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione (CID 25062660) is 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione is CCCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(N(C)C)n2C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione?
The InChIKey is CIUGPGBFWIEENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-5-10-23-15-14(22(4)17(20-15)21(2)3)16(25)24(18(23)26)11-12-6-8-13(19)9-7-12/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione?
1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione has a molecular weight of 375.86 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 25062660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).