8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione

C19H25N5O2 — CID 3819554

IUPAC8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H25N5O2/c1-13(2)24-15(12-21(3)11-14-9-7-6-8-10-14)20-17-16(24)18(25)23(5)19(26)22(17)4/h6-10,13H,11-12H2,1-5H3
InChIKeyPRSOCRILJKOKLV-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.65
Rot. Bonds5

About 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione

8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 3819554) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
PubChem CID3819554
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
SMILESCC(C)n1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H25N5O2/c1-13(2)24-15(12-21(3)11-14-9-7-6-8-10-14)20-17-16(24)18(25)23(5)19(26)22(17)4/h6-10,13H,11-12H2,1-5H3
InChIKeyPRSOCRILJKOKLV-UHFFFAOYSA-N
XLogP1.65
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione (CID 3819554) is 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione is CC(C)n1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is PRSOCRILJKOKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-13(2)24-15(12-21(3)11-14-9-7-6-8-10-14)20-17-16(24)18(25)23(5)19(26)22(17)4/h6-10,13H,11-12H2,1-5H3.
What are the key properties of 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 355.44 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 3819554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).