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

C21H27N5O3 — CID 655909

IUPAC1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCOCC3)n2CCCc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H27N5O3/c1-23-19-18(20(27)24(2)21(23)28)26(10-6-9-16-7-4-3-5-8-16)17(22-19)15-25-11-13-29-14-12-25/h3-5,7-8H,6,9-15H2,1-2H3
InChIKeyJIBCZAISBXNRDV-UHFFFAOYSA-N
MW397.48 g/mol
LogP0.90
Rot. Bonds6

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

1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 655909) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID655909
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCOCC3)n2CCCc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H27N5O3/c1-23-19-18(20(27)24(2)21(23)28)26(10-6-9-16-7-4-3-5-8-16)17(22-19)15-25-11-13-29-14-12-25/h3-5,7-8H,6,9-15H2,1-2H3
InChIKeyJIBCZAISBXNRDV-UHFFFAOYSA-N
XLogP0.90
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione (CID 655909) is 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCOCC3)n2CCCc2ccccc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is JIBCZAISBXNRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-23-19-18(20(27)24(2)21(23)28)26(10-6-9-16-7-4-3-5-8-16)17(22-19)15-25-11-13-29-14-12-25/h3-5,7-8H,6,9-15H2,1-2H3.
What are the key properties of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione?
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 397.48 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 655909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).