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

C12H11BrClN3O — CID 66310647

IUPAC5-bromo-3-[2-(3-chloroanilino)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCNc1cccc(Cl)c1
InChIInChI=1S/C12H11BrClN3O/c13-11-7-15-8-17(12(11)18)5-4-16-10-3-1-2-9(14)6-10/h1-3,6-8,16H,4-5H2
InChIKeyMCNHTVSKLKVCOV-UHFFFAOYSA-N
MW328.60 g/mol
LogP2.77
Rot. Bonds4

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

5-bromo-3-[2-(3-chloroanilino)ethyl]pyrimidin-4-one (PubChem CID 66310647) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is 5-bromo-3-[2-(3-chloroanilino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(3-chloroanilino)ethyl]pyrimidin-4-one
PubChem CID66310647
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC Name5-bromo-3-[2-(3-chloroanilino)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCNc1cccc(Cl)c1
InChIInChI=1S/C12H11BrClN3O/c13-11-7-15-8-17(12(11)18)5-4-16-10-3-1-2-9(14)6-10/h1-3,6-8,16H,4-5H2
InChIKeyMCNHTVSKLKVCOV-UHFFFAOYSA-N
XLogP2.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chloroanilino)ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279871
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one
CID 66309586
3-chloro-N-[2-(5,6-difluorobenzimidazol-1-yl)ethyl]aniline
CID 62564430
5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one
CID 66310640
5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one
CID 68840357
2-(5-bromo-6-oxopyrimidin-1-yl)-N-(3-methylphenyl)acetamide
CID 66310621
3-chloro-N-(2-methylsulfanylethyl)aniline
CID 62581736
5-bromo-3-(2-phenoxyethyl)pyrimidin-4-one
CID 66310199
5-bromo-3-[(3-chloro-4-pyridinyl)methyl]pyrimidin-4-one
CID 66310203
5-bromo-3-methyl-1-[2-(3-methylanilino)ethyl]pyridin-2-one
CID 83133830
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(3-chloroanilino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(3-chloroanilino)ethyl]pyrimidin-4-one (CID 66310647) is 5-bromo-3-[2-(3-chloroanilino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(3-chloroanilino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(3-chloroanilino)ethyl]pyrimidin-4-one is O=c1c(Br)cncn1CCNc1cccc(Cl)c1.
What is the InChIKey of 5-bromo-3-[2-(3-chloroanilino)ethyl]pyrimidin-4-one?
The InChIKey is MCNHTVSKLKVCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c13-11-7-15-8-17(12(11)18)5-4-16-10-3-1-2-9(14)6-10/h1-3,6-8,16H,4-5H2.
What are the key properties of 5-bromo-3-[2-(3-chloroanilino)ethyl]pyrimidin-4-one?
5-bromo-3-[2-(3-chloroanilino)ethyl]pyrimidin-4-one has a molecular weight of 328.60 g/mol, XLogP of 2.77, 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-(3-chloroanilino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66310647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).