5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one

C7H8BrClN2O — CID 117260476

IUPAC5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one
SMILESCC(C)c1[nH]c(=O)nc(Cl)c1Br
InChIInChI=1S/C7H8BrClN2O/c1-3(2)5-4(8)6(9)11-7(12)10-5/h3H,1-2H3,(H,10,11,12)
InChIKeyVWGLKVYZMVARPT-UHFFFAOYSA-N
MW251.51 g/mol
LogP2.31
Rot. Bonds1

About 5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one

5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one (PubChem CID 117260476) has the molecular formula C7H8BrClN2O and a molecular weight of 251.51 g/mol. Its IUPAC name is 5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one
PubChem CID117260476
Molecular FormulaC7H8BrClN2O
Molecular Weight251.51 g/mol
Exact Mass249.95
IUPAC Name5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one
SMILESCC(C)c1[nH]c(=O)nc(Cl)c1Br
InChIInChI=1S/C7H8BrClN2O/c1-3(2)5-4(8)6(9)11-7(12)10-5/h3H,1-2H3,(H,10,11,12)
InChIKeyVWGLKVYZMVARPT-UHFFFAOYSA-N
XLogP2.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one?
The IUPAC name of 5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one (CID 117260476) is 5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one?
The canonical SMILES for 5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one is CC(C)c1[nH]c(=O)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one?
The InChIKey is VWGLKVYZMVARPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2O/c1-3(2)5-4(8)6(9)11-7(12)10-5/h3H,1-2H3,(H,10,11,12).
What are the key properties of 5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one?
5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one has a molecular weight of 251.51 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-6-propan-2-yl-1H-pyrimidin-2-one is sourced from PubChem (CID 117260476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).