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

C18H20ClN5O3 — CID 1401959

IUPAC1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C
InChIInChI=1S/C18H20ClN5O3/c1-21-14-15(20-17(21)23-7-9-27-10-8-23)22(2)18(26)24(16(14)25)11-12-5-3-4-6-13(12)19/h3-6H,7-11H2,1-2H3
InChIKeyJOQJYBMIFGTRHD-UHFFFAOYSA-N
MW389.84 g/mol
LogP0.97
Rot. Bonds3

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

1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 1401959) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID1401959
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C
InChIInChI=1S/C18H20ClN5O3/c1-21-14-15(20-17(21)23-7-9-27-10-8-23)22(2)18(26)24(16(14)25)11-12-5-3-4-6-13(12)19/h3-6H,7-11H2,1-2H3
InChIKeyJOQJYBMIFGTRHD-UHFFFAOYSA-N
XLogP0.97
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193
1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione
CID 30842870
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 5102128
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 662349
(7R)-9-benzyl-3-[(2-chlorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41004171
1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione
CID 4220798
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4885644
7-[(2-chlorophenyl)methyl]-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 5096851

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione (CID 1401959) is 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione is Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is JOQJYBMIFGTRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-21-14-15(20-17(21)23-7-9-27-10-8-23)22(2)18(26)24(16(14)25)11-12-5-3-4-6-13(12)19/h3-6H,7-11H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 389.84 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 1401959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).