8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione

C23H25N5O3 — CID 95560761

IUPAC8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCN(CCOC(c1ccccc1)c1ccccc1)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H25N5O3/c1-26(22-24-18-20(25-22)27(2)23(30)28(3)21(18)29)14-15-31-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19H,14-15H2,1-3H3,(H,24,25)
InChIKeyZTJWKKRYPRUBHY-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.20
Rot. Bonds7

About 8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione

8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 95560761) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID95560761
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCN(CCOC(c1ccccc1)c1ccccc1)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H25N5O3/c1-26(22-24-18-20(25-22)27(2)23(30)28(3)21(18)29)14-15-31-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19H,14-15H2,1-3H3,(H,24,25)
InChIKeyZTJWKKRYPRUBHY-UHFFFAOYSA-N
XLogP2.20
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione (CID 95560761) is 8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione is CN(CCOC(c1ccccc1)c1ccccc1)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is ZTJWKKRYPRUBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-26(22-24-18-20(25-22)27(2)23(30)28(3)21(18)29)14-15-31-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19H,14-15H2,1-3H3,(H,24,25).
What are the key properties of 8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione?
8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 419.49 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-benzhydryloxyethyl(methyl)amino]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 95560761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).