7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione

C15H15Br2N5O2 — CID 24583462

IUPAC7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCNc2ccc(Br)cc2Br)n(C)c1=O
InChIInChI=1S/C15H15Br2N5O2/c1-20-13-12(14(23)21(2)15(20)24)22(8-19-13)6-5-18-11-4-3-9(16)7-10(11)17/h3-4,7-8,18H,5-6H2,1-2H3
InChIKeyRCURJHIEHNEPQY-UHFFFAOYSA-N
MW457.13 g/mol
LogP2.07
Rot. Bonds4

About 7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 24583462) has the molecular formula C15H15Br2N5O2 and a molecular weight of 457.13 g/mol. Its IUPAC name is 7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID24583462
Molecular FormulaC15H15Br2N5O2
Molecular Weight457.13 g/mol
Exact Mass454.96
IUPAC Name7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCNc2ccc(Br)cc2Br)n(C)c1=O
InChIInChI=1S/C15H15Br2N5O2/c1-20-13-12(14(23)21(2)15(20)24)22(8-19-13)6-5-18-11-4-3-9(16)7-10(11)17/h3-4,7-8,18H,5-6H2,1-2H3
InChIKeyRCURJHIEHNEPQY-UHFFFAOYSA-N
XLogP2.07
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.13
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione (CID 24583462) is 7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCNc2ccc(Br)cc2Br)n(C)c1=O.
What is the InChIKey of 7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is RCURJHIEHNEPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N5O2/c1-20-13-12(14(23)21(2)15(20)24)22(8-19-13)6-5-18-11-4-3-9(16)7-10(11)17/h3-4,7-8,18H,5-6H2,1-2H3.
What are the key properties of 7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 457.13 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,4-dibromoanilino)ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 24583462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).