5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one

C13H12BrFN2O — CID 11602037

IUPAC5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one
SMILESCC(C)c1[nH]c(=O)nc(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C13H12BrFN2O/c1-7(2)11-10(14)12(17-13(18)16-11)8-3-5-9(15)6-4-8/h3-7H,1-2H3,(H,16,17,18)
InChIKeyYNXIMZNTYYBSME-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.46
Rot. Bonds2

About 5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one

5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one (PubChem CID 11602037) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one
PubChem CID11602037
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one
SMILESCC(C)c1[nH]c(=O)nc(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C13H12BrFN2O/c1-7(2)11-10(14)12(17-13(18)16-11)8-3-5-9(15)6-4-8/h3-7H,1-2H3,(H,16,17,18)
InChIKeyYNXIMZNTYYBSME-UHFFFAOYSA-N
XLogP3.46
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one?
The IUPAC name of 5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one (CID 11602037) is 5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one?
The canonical SMILES for 5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one is CC(C)c1[nH]c(=O)nc(-c2ccc(F)cc2)c1Br.
What is the InChIKey of 5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one?
The InChIKey is YNXIMZNTYYBSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-7(2)11-10(14)12(17-13(18)16-11)8-3-5-9(15)6-4-8/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of 5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one?
5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one has a molecular weight of 311.15 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one is sourced from PubChem (CID 11602037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).