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

C17H20ClN5O3 — CID 989609

IUPAC1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione
SMILESCN(CCO)c1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C
InChIInChI=1S/C17H20ClN5O3/c1-20(8-9-24)16-19-14-13(21(16)2)15(25)23(17(26)22(14)3)10-11-4-6-12(18)7-5-11/h4-7,24H,8-10H2,1-3H3
InChIKeyRCOGJMMOSDHCRR-UHFFFAOYSA-N
MW377.83 g/mol
LogP0.56
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione (PubChem CID 989609) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione
PubChem CID989609
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Name1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione
SMILESCN(CCO)c1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C
InChIInChI=1S/C17H20ClN5O3/c1-20(8-9-24)16-19-14-13(21(16)2)15(25)23(17(26)22(14)3)10-11-4-6-12(18)7-5-11/h4-7,24H,8-10H2,1-3H3
InChIKeyRCOGJMMOSDHCRR-UHFFFAOYSA-N
XLogP0.56
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione (CID 989609) is 1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione is CN(CCO)c1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione?
The InChIKey is RCOGJMMOSDHCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-20(8-9-24)16-19-14-13(21(16)2)15(25)23(17(26)22(14)3)10-11-4-6-12(18)7-5-11/h4-7,24H,8-10H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione?
1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione has a molecular weight of 377.83 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 989609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).