7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

C18H21BrN6O2 — CID 985996

IUPAC7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H21BrN6O2/c1-22-6-8-24(9-7-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-4-3-5-13(19)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,21,26,27)
InChIKeyKVMNMAKOKQYNND-UHFFFAOYSA-N
MW433.31 g/mol
LogP0.99
Rot. Bonds3

About 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione (PubChem CID 985996) has the molecular formula C18H21BrN6O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
PubChem CID985996
Molecular FormulaC18H21BrN6O2
Molecular Weight433.31 g/mol
Exact Mass432.09
IUPAC Name7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H21BrN6O2/c1-22-6-8-24(9-7-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-4-3-5-13(19)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,21,26,27)
InChIKeyKVMNMAKOKQYNND-UHFFFAOYSA-N
XLogP0.99
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione (CID 985996) is 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione is CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)CC1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
The InChIKey is KVMNMAKOKQYNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6O2/c1-22-6-8-24(9-7-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-4-3-5-13(19)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,21,26,27).
What are the key properties of 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?
7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 433.31 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 985996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).