7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione

C17H20BrN5O2 — CID 4530965

IUPAC7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione
SMILESCCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C17H20BrN5O2/c1-4-22(5-2)16-19-14-13(15(24)20-17(25)21(14)3)23(16)10-11-7-6-8-12(18)9-11/h6-9H,4-5,10H2,1-3H3,(H,20,24,25)
InChIKeyFMMVHGJITFLJMM-UHFFFAOYSA-N
MW406.28 g/mol
LogP2.08
Rot. Bonds5

About 7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione (PubChem CID 4530965) has the molecular formula C17H20BrN5O2 and a molecular weight of 406.28 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione
PubChem CID4530965
Molecular FormulaC17H20BrN5O2
Molecular Weight406.28 g/mol
Exact Mass405.08
IUPAC Name7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione
SMILESCCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C17H20BrN5O2/c1-4-22(5-2)16-19-14-13(15(24)20-17(25)21(14)3)23(16)10-11-7-6-8-12(18)9-11/h6-9H,4-5,10H2,1-3H3,(H,20,24,25)
InChIKeyFMMVHGJITFLJMM-UHFFFAOYSA-N
XLogP2.08
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione (CID 4530965) is 7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione is CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione?
The InChIKey is FMMVHGJITFLJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O2/c1-4-22(5-2)16-19-14-13(15(24)20-17(25)21(14)3)23(16)10-11-7-6-8-12(18)9-11/h6-9H,4-5,10H2,1-3H3,(H,20,24,25).
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione has a molecular weight of 406.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-(diethylamino)-3-methylpurine-2,6-dione is sourced from PubChem (CID 4530965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).