1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one

C13H14BrN3O — CID 63206968

IUPAC1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CCNc2ccc(Br)cc2)c1
InChIInChI=1S/C13H14BrN3O/c1-10-8-16-13(18)17(9-10)7-6-15-12-4-2-11(14)3-5-12/h2-5,8-9,15H,6-7H2,1H3
InChIKeyUTONLXYXISKUDZ-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.43
Rot. Bonds4

About 1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one

1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one (PubChem CID 63206968) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one
PubChem CID63206968
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(CCNc2ccc(Br)cc2)c1
InChIInChI=1S/C13H14BrN3O/c1-10-8-16-13(18)17(9-10)7-6-15-12-4-2-11(14)3-5-12/h2-5,8-9,15H,6-7H2,1H3
InChIKeyUTONLXYXISKUDZ-UHFFFAOYSA-N
XLogP2.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one (CID 63206968) is 1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one is Cc1cnc(=O)n(CCNc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one?
The InChIKey is UTONLXYXISKUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-10-8-16-13(18)17(9-10)7-6-15-12-4-2-11(14)3-5-12/h2-5,8-9,15H,6-7H2,1H3.
What are the key properties of 1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one?
1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one has a molecular weight of 308.18 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromoanilino)ethyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 63206968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).