7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione

C23H17BrN4O4 — CID 58269132

IUPAC7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2oc3ccc(Br)cc3c(=O)c2-c2ccccc2)n(C)c1=O
InChIInChI=1S/C23H17BrN4O4/c1-26-21-19(22(30)27(2)23(26)31)28(12-25-21)11-17-18(13-6-4-3-5-7-13)20(29)15-10-14(24)8-9-16(15)32-17/h3-10,12H,11H2,1-2H3
InChIKeyAEVVTGILFZUVRU-UHFFFAOYSA-N
MW493.32 g/mol
LogP3.02
Rot. Bonds3

About 7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione

7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 58269132) has the molecular formula C23H17BrN4O4 and a molecular weight of 493.32 g/mol. Its IUPAC name is 7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID58269132
Molecular FormulaC23H17BrN4O4
Molecular Weight493.32 g/mol
Exact Mass492.04
IUPAC Name7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2oc3ccc(Br)cc3c(=O)c2-c2ccccc2)n(C)c1=O
InChIInChI=1S/C23H17BrN4O4/c1-26-21-19(22(30)27(2)23(26)31)28(12-25-21)11-17-18(13-6-4-3-5-7-13)20(29)15-10-14(24)8-9-16(15)32-17/h3-10,12H,11H2,1-2H3
InChIKeyAEVVTGILFZUVRU-UHFFFAOYSA-N
XLogP3.02
TPSA92.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 58269132) is 7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2oc3ccc(Br)cc3c(=O)c2-c2ccccc2)n(C)c1=O.
What is the InChIKey of 7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is AEVVTGILFZUVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O4/c1-26-21-19(22(30)27(2)23(26)31)28(12-25-21)11-17-18(13-6-4-3-5-7-13)20(29)15-10-14(24)8-9-16(15)32-17/h3-10,12H,11H2,1-2H3.
What are the key properties of 7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 493.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-bromo-4-oxo-3-phenylchromen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 58269132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).