8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine

C19H26ClN5O2 — CID 20562658

IUPAC8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine
SMILESCCNCC.CCn1c(-c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H15ClN4O2.C4H11N/c1-4-20-11-13(18(2)15(22)19(3)14(11)21)17-12(20)9-5-7-10(16)8-6-9;1-3-5-4-2/h5-8H,4H2,1-3H3;5H,3-4H2,1-2H3
InChIKeyBTCJQVLUGRRHKK-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.39
Rot. Bonds4

About 8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine

8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine (PubChem CID 20562658) has the molecular formula C19H26ClN5O2 and a molecular weight of 391.90 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine.

Molecular Properties

Compound Name8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine
PubChem CID20562658
Molecular FormulaC19H26ClN5O2
Molecular Weight391.90 g/mol
Exact Mass391.18
IUPAC Name8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine
SMILESCCNCC.CCn1c(-c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H15ClN4O2.C4H11N/c1-4-20-11-13(18(2)15(22)19(3)14(11)21)17-12(20)9-5-7-10(16)8-6-9;1-3-5-4-2/h5-8H,4H2,1-3H3;5H,3-4H2,1-2H3
InChIKeyBTCJQVLUGRRHKK-UHFFFAOYSA-N
XLogP2.39
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
7-ethyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine
CID 20562628
1,3-dimethyl-7-propyl-8-thiophen-3-ylpurine-2,6-dione
CID 154715802
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 987069
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione;hydrochloride
CID 70577095
7-ethyl-1,3-dimethyl-8-(trifluoromethyl)purine-2,6-dione
CID 20562612
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3149621

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine?
The IUPAC name of 8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine (CID 20562658) is 8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine.
What is the SMILES notation for 8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine?
The canonical SMILES for 8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine is CCNCC.CCn1c(-c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine?
The InChIKey is BTCJQVLUGRRHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2.C4H11N/c1-4-20-11-13(18(2)15(22)19(3)14(11)21)17-12(20)9-5-7-10(16)8-6-9;1-3-5-4-2/h5-8H,4H2,1-3H3;5H,3-4H2,1-2H3.
What are the key properties of 8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine?
8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine has a molecular weight of 391.90 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine is sourced from PubChem (CID 20562658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).