1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione

C14H13BrN4O2 — CID 889639

IUPAC1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C
InChIInChI=1S/C14H13BrN4O2/c1-17-8-16-12-11(17)13(20)19(14(21)18(12)2)7-9-4-3-5-10(15)6-9/h3-6,8H,7H2,1-2H3
InChIKeyBTUWERGFYYCBTB-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.24
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione

1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 889639) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID889639
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C
InChIInChI=1S/C14H13BrN4O2/c1-17-8-16-12-11(17)13(20)19(14(21)18(12)2)7-9-4-3-5-10(15)6-9/h3-6,8H,7H2,1-2H3
InChIKeyBTUWERGFYYCBTB-UHFFFAOYSA-N
XLogP1.24
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione (CID 889639) is 1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(Cc1cccc(Br)c1)c(=O)n2C.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is BTUWERGFYYCBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-17-8-16-12-11(17)13(20)19(14(21)18(12)2)7-9-4-3-5-10(15)6-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione?
1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 349.19 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 889639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).