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

C21H25N5O3 — CID 3162465

IUPAC1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCOCC3)n2CC=Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H25N5O3/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/h3-9H,10-15H2,1-2H3
InChIKeyPCQIFAHSBBRAIE-UHFFFAOYSA-N
MW395.46 g/mol
LogP0.98
Rot. Bonds5

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

1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione (PubChem CID 3162465) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione
PubChem CID3162465
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCOCC3)n2CC=Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H25N5O3/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/h3-9H,10-15H2,1-2H3
InChIKeyPCQIFAHSBBRAIE-UHFFFAOYSA-N
XLogP0.98
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-7-(3-methylbutyl)-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4653534
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
CID 4310898
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 17071837
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 666540
8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 7011362
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 82018565
1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-(2-phenylethyl)purine-2,6-dione
CID 665979
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 5395996
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine-2,6-dione
CID 89203897

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione (CID 3162465) is 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCOCC3)n2CC=Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione?
The InChIKey is PCQIFAHSBBRAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/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/h3-9H,10-15H2,1-2H3.
What are the key properties of 1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione?
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione has a molecular weight of 395.46 g/mol, XLogP of 0.98, 5 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-phenylprop-2-enyl)purine-2,6-dione is sourced from PubChem (CID 3162465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).