7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

C18H20BrN5O3 — CID 1105402

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C18H20BrN5O3/c1-21-15-14(16(25)22(2)18(21)26)24(11-12-4-3-5-13(19)10-12)17(20-15)23-6-8-27-9-7-23/h3-5,10H,6-9,11H2,1-2H3
InChIKeyJCFLDXXOLMIRIQ-UHFFFAOYSA-N
MW434.29 g/mol
LogP1.08
Rot. Bonds3

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 1105402) has the molecular formula C18H20BrN5O3 and a molecular weight of 434.29 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
PubChem CID1105402
Molecular FormulaC18H20BrN5O3
Molecular Weight434.29 g/mol
Exact Mass433.07
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCOCC3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C18H20BrN5O3/c1-21-15-14(16(25)22(2)18(21)26)24(11-12-4-3-5-13(19)10-12)17(20-15)23-6-8-27-9-7-23/h3-5,10H,6-9,11H2,1-2H3
InChIKeyJCFLDXXOLMIRIQ-UHFFFAOYSA-N
XLogP1.08
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione (CID 1105402) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is JCFLDXXOLMIRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O3/c1-21-15-14(16(25)22(2)18(21)26)24(11-12-4-3-5-13(19)10-12)17(20-15)23-6-8-27-9-7-23/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 434.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 1105402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).