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

C16H18ClN5O3 — CID 3139403

IUPAC7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCO)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C16H18ClN5O3/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)18-7-8-23)9-10-3-5-11(17)6-4-10/h3-6,23H,7-9H2,1-2H3,(H,18,19)
InChIKeyHYMUCNXRVZQVTH-UHFFFAOYSA-N
MW363.81 g/mol
LogP0.54
Rot. Bonds5

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

7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 3139403) has the molecular formula C16H18ClN5O3 and a molecular weight of 363.81 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID3139403
Molecular FormulaC16H18ClN5O3
Molecular Weight363.81 g/mol
Exact Mass363.11
IUPAC Name7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCO)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C16H18ClN5O3/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)18-7-8-23)9-10-3-5-11(17)6-4-10/h3-6,23H,7-9H2,1-2H3,(H,18,19)
InChIKeyHYMUCNXRVZQVTH-UHFFFAOYSA-N
XLogP0.54
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione (CID 3139403) is 7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCO)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is HYMUCNXRVZQVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)18-7-8-23)9-10-3-5-11(17)6-4-10/h3-6,23H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 363.81 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3139403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).