1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione

C18H20ClN5O2 — CID 662349

IUPAC1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(N2CCCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C
InChIInChI=1S/C18H20ClN5O2/c1-21-14-15(20-17(21)23-9-3-4-10-23)22(2)18(26)24(16(14)25)11-12-5-7-13(19)8-6-12/h5-8H,3-4,9-11H2,1-2H3
InChIKeyWYEBVMZZGRCMHZ-UHFFFAOYSA-N
MW373.84 g/mol
LogP1.74
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione

1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione (PubChem CID 662349) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
PubChem CID662349
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
SMILESCn1c(N2CCCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C
InChIInChI=1S/C18H20ClN5O2/c1-21-14-15(20-17(21)23-9-3-4-10-23)22(2)18(26)24(16(14)25)11-12-5-7-13(19)8-6-12/h5-8H,3-4,9-11H2,1-2H3
InChIKeyWYEBVMZZGRCMHZ-UHFFFAOYSA-N
XLogP1.74
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 51.74
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
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193
1-[(4-methoxyphenyl)methyl]-3,7-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 3816623
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1107302
3-[(4-chlorophenyl)methyl]-9-cyclohexyl-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3751790
3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3714119
3-[(4-chlorophenyl)methyl]-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3358401
8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 1401959
1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880
1-[(3,4-dichlorophenyl)methyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,7-dimethylpurine-2,6-dione
CID 7006959
2-[(4-chlorophenyl)methyl]-6-(2-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4887931

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione (CID 662349) is 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione is Cn1c(N2CCCC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
The InChIKey is WYEBVMZZGRCMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-21-14-15(20-17(21)23-9-3-4-10-23)22(2)18(26)24(16(14)25)11-12-5-7-13(19)8-6-12/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione?
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione has a molecular weight of 373.84 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 662349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).