2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one

C13H14BrN3O — CID 135713587

IUPAC2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(Nc2ccccc2)[nH]c(=O)c1Br
InChIInChI=1S/C13H14BrN3O/c1-2-6-10-11(14)12(18)17-13(16-10)15-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H2,15,16,17,18)
InChIKeyXRJKLQYJFUVDKW-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.23
Rot. Bonds4

About 2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one

2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one (PubChem CID 135713587) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one
PubChem CID135713587
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1nc(Nc2ccccc2)[nH]c(=O)c1Br
InChIInChI=1S/C13H14BrN3O/c1-2-6-10-11(14)12(18)17-13(16-10)15-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H2,15,16,17,18)
InChIKeyXRJKLQYJFUVDKW-UHFFFAOYSA-N
XLogP3.23
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one (CID 135713587) is 2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one is CCCc1nc(Nc2ccccc2)[nH]c(=O)c1Br.
What is the InChIKey of 2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one?
The InChIKey is XRJKLQYJFUVDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-2-6-10-11(14)12(18)17-13(16-10)15-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one?
2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one has a molecular weight of 308.18 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135713587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).