2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione

C14H11BrN2O3 — CID 141461922

IUPAC2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione
SMILESCC1(C)OC(=O)c2c1nc(-c1ccc(Br)cc1)[nH]c2=O
InChIInChI=1S/C14H11BrN2O3/c1-14(2)10-9(13(19)20-14)12(18)17-11(16-10)7-3-5-8(15)6-4-7/h3-6H,1-2H3,(H,16,17,18)
InChIKeyBXRJZSQASQAVLT-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.60
Rot. Bonds1

About 2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione

2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione (PubChem CID 141461922) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione
PubChem CID141461922
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione
SMILESCC1(C)OC(=O)c2c1nc(-c1ccc(Br)cc1)[nH]c2=O
InChIInChI=1S/C14H11BrN2O3/c1-14(2)10-9(13(19)20-14)12(18)17-11(16-10)7-3-5-8(15)6-4-7/h3-6H,1-2H3,(H,16,17,18)
InChIKeyBXRJZSQASQAVLT-UHFFFAOYSA-N
XLogP2.60
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione?
The IUPAC name of 2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione (CID 141461922) is 2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione.
What is the SMILES notation for 2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione?
The canonical SMILES for 2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione is CC1(C)OC(=O)c2c1nc(-c1ccc(Br)cc1)[nH]c2=O.
What is the InChIKey of 2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione?
The InChIKey is BXRJZSQASQAVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c1-14(2)10-9(13(19)20-14)12(18)17-11(16-10)7-3-5-8(15)6-4-7/h3-6H,1-2H3,(H,16,17,18).
What are the key properties of 2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione?
2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione has a molecular weight of 335.16 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7,7-dimethyl-3H-furo[3,4-d]pyrimidine-4,5-dione is sourced from PubChem (CID 141461922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).