3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione

C15H10BrFN4O3 — CID 142090032

IUPAC3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(-c2cc(Oc3ncccn3)c(Br)cc2F)c(=O)[nH]1
InChIInChI=1S/C15H10BrFN4O3/c1-8-5-13(22)21(15(23)20-8)11-7-12(9(16)6-10(11)17)24-14-18-3-2-4-19-14/h2-7H,1H3,(H,20,23)
InChIKeyAATRHHUBFKNLNL-UHFFFAOYSA-N
MW393.17 g/mol
LogP2.32
Rot. Bonds3

About 3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione

3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 142090032) has the molecular formula C15H10BrFN4O3 and a molecular weight of 393.17 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID142090032
Molecular FormulaC15H10BrFN4O3
Molecular Weight393.17 g/mol
Exact Mass391.99
IUPAC Name3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1cc(=O)n(-c2cc(Oc3ncccn3)c(Br)cc2F)c(=O)[nH]1
InChIInChI=1S/C15H10BrFN4O3/c1-8-5-13(22)21(15(23)20-8)11-7-12(9(16)6-10(11)17)24-14-18-3-2-4-19-14/h2-7H,1H3,(H,20,23)
InChIKeyAATRHHUBFKNLNL-UHFFFAOYSA-N
XLogP2.32
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.17
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione (CID 142090032) is 3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione is Cc1cc(=O)n(-c2cc(Oc3ncccn3)c(Br)cc2F)c(=O)[nH]1.
What is the InChIKey of 3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is AATRHHUBFKNLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN4O3/c1-8-5-13(22)21(15(23)20-8)11-7-12(9(16)6-10(11)17)24-14-18-3-2-4-19-14/h2-7H,1H3,(H,20,23).
What are the key properties of 3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione?
3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 393.17 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoro-5-pyrimidin-2-yloxyphenyl)-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 142090032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).