7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione

C19H23BrN4O3 — CID 90403812

IUPAC7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione
SMILESCCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C19H23BrN4O3/c1-4-5-9-14(25)16-21-17-15(18(26)23(3)19(27)22(17)2)24(16)11-12-7-6-8-13(20)10-12/h6-8,10,14,25H,4-5,9,11H2,1-3H3
InChIKeyLYZRFNWYHDUPJZ-UHFFFAOYSA-N
MW435.32 g/mol
LogP2.47
Rot. Bonds6

About 7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 90403812) has the molecular formula C19H23BrN4O3 and a molecular weight of 435.32 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione
PubChem CID90403812
Molecular FormulaC19H23BrN4O3
Molecular Weight435.32 g/mol
Exact Mass434.10
IUPAC Name7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione
SMILESCCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C19H23BrN4O3/c1-4-5-9-14(25)16-21-17-15(18(26)23(3)19(27)22(17)2)24(16)11-12-7-6-8-13(20)10-12/h6-8,10,14,25H,4-5,9,11H2,1-3H3
InChIKeyLYZRFNWYHDUPJZ-UHFFFAOYSA-N
XLogP2.47
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 52.47
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]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione (CID 90403812) is 7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione is CCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is LYZRFNWYHDUPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O3/c1-4-5-9-14(25)16-21-17-15(18(26)23(3)19(27)22(17)2)24(16)11-12-7-6-8-13(20)10-12/h6-8,10,14,25H,4-5,9,11H2,1-3H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 435.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90403812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).