5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one

C13H13BrClN3O — CID 66307785

IUPAC5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNc1ccc(Cl)cc1
InChIInChI=1S/C13H13BrClN3O/c1-9-17-8-12(14)13(19)18(9)7-6-16-11-4-2-10(15)3-5-11/h2-5,8,16H,6-7H2,1H3
InChIKeyQHIVYUCBOYHAMY-UHFFFAOYSA-N
MW342.62 g/mol
LogP3.08
Rot. Bonds4

About 5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one

5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one (PubChem CID 66307785) has the molecular formula C13H13BrClN3O and a molecular weight of 342.62 g/mol. Its IUPAC name is 5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one
PubChem CID66307785
Molecular FormulaC13H13BrClN3O
Molecular Weight342.62 g/mol
Exact Mass340.99
IUPAC Name5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNc1ccc(Cl)cc1
InChIInChI=1S/C13H13BrClN3O/c1-9-17-8-12(14)13(19)18(9)7-6-16-11-4-2-10(15)3-5-11/h2-5,8,16H,6-7H2,1H3
InChIKeyQHIVYUCBOYHAMY-UHFFFAOYSA-N
XLogP3.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-methyl-3-[2-(4-methylanilino)ethyl]pyrimidin-4-one
CID 66310749
5-bromo-3-[2-(tert-butylamino)ethyl]-2-methylpyrimidin-4-one
CID 66310310
3-[2-(4-fluoroanilino)ethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340508
5-bromo-3-[3-(ethylamino)propyl]-2-methylpyrimidin-4-one
CID 66310095
5-bromo-3-[4-(ethylamino)butyl]-2-methylpyrimidin-4-one
CID 66309474
5-bromo-3-[2-[3-(dimethylamino)propylamino]ethyl]-2-methylpyrimidin-4-one
CID 66309044
1-[2-(4-chloroanilino)ethyl]-6-methylpyridin-2-one
CID 62566026
5-bromo-2-methyl-3-[4-(propylamino)butyl]pyrimidin-4-one
CID 66309683
5-bromo-2-methyl-3-[2-[(4-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 66310528
(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl-trifluoroboranuide
CID 66307791
5-bromo-2-methyl-3-(9-sulfanylnonyl)pyrimidin-4-one
CID 105344641
3-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)propanamide
CID 66310297

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one (CID 66307785) is 5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCNc1ccc(Cl)cc1.
What is the InChIKey of 5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one?
The InChIKey is QHIVYUCBOYHAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O/c1-9-17-8-12(14)13(19)18(9)7-6-16-11-4-2-10(15)3-5-11/h2-5,8,16H,6-7H2,1H3.
What are the key properties of 5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one?
5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one has a molecular weight of 342.62 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(4-chloroanilino)ethyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66307785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).