3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one

C12H10BrCl2N3O — CID 114267815

IUPAC3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one
SMILESCc1nc(Cl)nc(Cl)c1CCn1cccc(Br)c1=O
InChIInChI=1S/C12H10BrCl2N3O/c1-7-8(10(14)17-12(15)16-7)4-6-18-5-2-3-9(13)11(18)19/h2-3,5H,4,6H2,1H3
InChIKeyOEKPUTMKBFYTOZ-UHFFFAOYSA-N
MW363.04 g/mol
LogP3.26
Rot. Bonds3

About 3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one

3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one (PubChem CID 114267815) has the molecular formula C12H10BrCl2N3O and a molecular weight of 363.04 g/mol. Its IUPAC name is 3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one
PubChem CID114267815
Molecular FormulaC12H10BrCl2N3O
Molecular Weight363.04 g/mol
Exact Mass360.94
IUPAC Name3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one
SMILESCc1nc(Cl)nc(Cl)c1CCn1cccc(Br)c1=O
InChIInChI=1S/C12H10BrCl2N3O/c1-7-8(10(14)17-12(15)16-7)4-6-18-5-2-3-9(13)11(18)19/h2-3,5H,4,6H2,1H3
InChIKeyOEKPUTMKBFYTOZ-UHFFFAOYSA-N
XLogP3.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.04
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one?
The IUPAC name of 3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one (CID 114267815) is 3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one.
What is the SMILES notation for 3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one?
The canonical SMILES for 3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one is Cc1nc(Cl)nc(Cl)c1CCn1cccc(Br)c1=O.
What is the InChIKey of 3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one?
The InChIKey is OEKPUTMKBFYTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2N3O/c1-7-8(10(14)17-12(15)16-7)4-6-18-5-2-3-9(13)11(18)19/h2-3,5H,4,6H2,1H3.
What are the key properties of 3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one?
3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one has a molecular weight of 363.04 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(2,4-dichloro-6-methylpyrimidin-5-yl)ethyl]pyridin-2-one is sourced from PubChem (CID 114267815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).