8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C17H21N5O4 — CID 4526925

IUPAC8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H21N5O4/c1-20-14-13(15(24)21(2)17(20)25)22(16(19-14)18-8-9-23)10-11-4-6-12(26-3)7-5-11/h4-7,23H,8-10H2,1-3H3,(H,18,19)
InChIKeyBOSMRBMQUPGIIB-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.11
Rot. Bonds6

About 8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4526925) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID4526925
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H21N5O4/c1-20-14-13(15(24)21(2)17(20)25)22(16(19-14)18-8-9-23)10-11-4-6-12(26-3)7-5-11/h4-7,23H,8-10H2,1-3H3,(H,18,19)
InChIKeyBOSMRBMQUPGIIB-UHFFFAOYSA-N
XLogP-0.11
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 4526925) is 8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is BOSMRBMQUPGIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-20-14-13(15(24)21(2)17(20)25)22(16(19-14)18-8-9-23)10-11-4-6-12(26-3)7-5-11/h4-7,23H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 359.39 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4526925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).