7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione

C19H23N5O3 — CID 649234

IUPAC7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCOCC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C19H23N5O3/c1-21-17-16(18(25)22(2)19(21)26)24(12-14-6-4-3-5-7-14)15(20-17)13-23-8-10-27-11-9-23/h3-7H,8-13H2,1-2H3
InChIKeyANSJTDUMTDUZBT-UHFFFAOYSA-N
MW369.43 g/mol
LogP0.31
Rot. Bonds4

About 7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione

7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione (PubChem CID 649234) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
PubChem CID649234
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCOCC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C19H23N5O3/c1-21-17-16(18(25)22(2)19(21)26)24(12-14-6-4-3-5-7-14)15(20-17)13-23-8-10-27-11-9-23/h3-7H,8-13H2,1-2H3
InChIKeyANSJTDUMTDUZBT-UHFFFAOYSA-N
XLogP0.31
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione (CID 649234) is 7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCOCC3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
The InChIKey is ANSJTDUMTDUZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-21-17-16(18(25)22(2)19(21)26)24(12-14-6-4-3-5-7-14)15(20-17)13-23-8-10-27-11-9-23/h3-7H,8-13H2,1-2H3.
What are the key properties of 7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione?
7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione has a molecular weight of 369.43 g/mol, XLogP of 0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 649234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).