5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

C14H9BrN2O4 — CID 59304864

IUPAC5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESO=c1[nH]c(=O)c2c(Cc3cccc(Br)c3)cc(=O)oc2[nH]1
InChIInChI=1S/C14H9BrN2O4/c15-9-3-1-2-7(5-9)4-8-6-10(18)21-13-11(8)12(19)16-14(20)17-13/h1-3,5-6H,4H2,(H2,16,17,19,20)
InChIKeyRWPFOQPMPHMKCX-UHFFFAOYSA-N
MW349.14 g/mol
LogP1.52
Rot. Bonds2

About 5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59304864) has the molecular formula C14H9BrN2O4 and a molecular weight of 349.14 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59304864
Molecular FormulaC14H9BrN2O4
Molecular Weight349.14 g/mol
Exact Mass347.97
IUPAC Name5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESO=c1[nH]c(=O)c2c(Cc3cccc(Br)c3)cc(=O)oc2[nH]1
InChIInChI=1S/C14H9BrN2O4/c15-9-3-1-2-7(5-9)4-8-6-10(18)21-13-11(8)12(19)16-14(20)17-13/h1-3,5-6H,4H2,(H2,16,17,19,20)
InChIKeyRWPFOQPMPHMKCX-UHFFFAOYSA-N
XLogP1.52
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 59304864) is 5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is O=c1[nH]c(=O)c2c(Cc3cccc(Br)c3)cc(=O)oc2[nH]1.
What is the InChIKey of 5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is RWPFOQPMPHMKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O4/c15-9-3-1-2-7(5-9)4-8-6-10(18)21-13-11(8)12(19)16-14(20)17-13/h1-3,5-6H,4H2,(H2,16,17,19,20).
What are the key properties of 5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 349.14 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59304864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).