9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C17H18BrN5O2 — CID 155547782

IUPAC9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2Br)n(C)c1=O
InChIInChI=1S/C17H18BrN5O2/c1-20-14-13(15(24)21(2)17(20)25)23-9-5-8-22(16(23)19-14)10-11-6-3-4-7-12(11)18/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyVPAPPHOZFDSBAJ-UHFFFAOYSA-N
MW404.27 g/mol
LogP1.61
Rot. Bonds2

About 9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 155547782) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is 9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID155547782
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC Name9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2Br)n(C)c1=O
InChIInChI=1S/C17H18BrN5O2/c1-20-14-13(15(24)21(2)17(20)25)23-9-5-8-22(16(23)19-14)10-11-6-3-4-7-12(11)18/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyVPAPPHOZFDSBAJ-UHFFFAOYSA-N
XLogP1.61
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 155547782) is 9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2Br)n(C)c1=O.
What is the InChIKey of 9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is VPAPPHOZFDSBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c1-20-14-13(15(24)21(2)17(20)25)23-9-5-8-22(16(23)19-14)10-11-6-3-4-7-12(11)18/h3-4,6-7H,5,8-10H2,1-2H3.
What are the key properties of 9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 404.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 155547782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).