7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione

C18H23N5O4 — CID 1146988

IUPAC7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N(CCO)CCO)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H23N5O4/c1-20-15-14(16(26)21(2)18(20)27)23(12-13-6-4-3-5-7-13)17(19-15)22(8-10-24)9-11-25/h3-7,24-25H,8-12H2,1-2H3
InChIKeyPJYFGXZPMCOCPU-UHFFFAOYSA-N
MW373.41 g/mol
LogP-0.73
Rot. Bonds7

About 7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione

7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione (PubChem CID 1146988) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione
PubChem CID1146988
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N(CCO)CCO)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H23N5O4/c1-20-15-14(16(26)21(2)18(20)27)23(12-13-6-4-3-5-7-13)17(19-15)22(8-10-24)9-11-25/h3-7,24-25H,8-12H2,1-2H3
InChIKeyPJYFGXZPMCOCPU-UHFFFAOYSA-N
XLogP-0.73
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione (CID 1146988) is 7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N(CCO)CCO)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione?
The InChIKey is PJYFGXZPMCOCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-20-15-14(16(26)21(2)18(20)27)23(12-13-6-4-3-5-7-13)17(19-15)22(8-10-24)9-11-25/h3-7,24-25H,8-12H2,1-2H3.
What are the key properties of 7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione?
7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione has a molecular weight of 373.41 g/mol, XLogP of -0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[bis(2-hydroxyethyl)amino]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1146988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).