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

C18H16BrN5O2 — CID 72697649

IUPAC9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C18H16BrN5O2/c1-3-8-24-16(25)14-15(21(2)18(24)26)20-17-22(9-5-10-23(14)17)13-7-4-6-12(19)11-13/h1,4,6-7,11H,5,8-10H2,2H3
InChIKeyQCNBBPGRAQMBJB-UHFFFAOYSA-N
MW414.26 g/mol
LogP1.83
Rot. Bonds2

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

9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 72697649) has the molecular formula C18H16BrN5O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is 9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID72697649
Molecular FormulaC18H16BrN5O2
Molecular Weight414.26 g/mol
Exact Mass413.05
IUPAC Name9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESC#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C18H16BrN5O2/c1-3-8-24-16(25)14-15(21(2)18(24)26)20-17-22(9-5-10-23(14)17)13-7-4-6-12(19)11-13/h1,4,6-7,11H,5,8-10H2,2H3
InChIKeyQCNBBPGRAQMBJB-UHFFFAOYSA-N
XLogP1.83
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 72697649) is 9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is C#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is QCNBBPGRAQMBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2/c1-3-8-24-16(25)14-15(21(2)18(24)26)20-17-22(9-5-10-23(14)17)13-7-4-6-12(19)11-13/h1,4,6-7,11H,5,8-10H2,2H3.
What are the key properties of 9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 414.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromophenyl)-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 72697649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).