5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one

C13H20BrN3O — CID 107913279

IUPAC5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCC1CCCCN1C
InChIInChI=1S/C13H20BrN3O/c1-10-15-9-12(14)13(18)17(10)8-6-11-5-3-4-7-16(11)2/h9,11H,3-8H2,1-2H3
InChIKeyMCAVFYQDZHVYIE-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.19
Rot. Bonds3

About 5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one

5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one (PubChem CID 107913279) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
PubChem CID107913279
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCC1CCCCN1C
InChIInChI=1S/C13H20BrN3O/c1-10-15-9-12(14)13(18)17(10)8-6-11-5-3-4-7-16(11)2/h9,11H,3-8H2,1-2H3
InChIKeyMCAVFYQDZHVYIE-UHFFFAOYSA-N
XLogP2.19
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,9,9-tribromo-6-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine-4-one
CID 13312960
3-(1,2-Dimethylpiperidin-4-yl)-2-methylpyrimidin-4-one
CID 134211371
9-Bromo-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 154324804
5-Bromo-3-[3-(cyclohexylamino)propyl]-2-methylpyrimidin-4-one
CID 66307787
5-Bromo-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)pyrimidin-4-one
CID 66308387
5-Bromo-2-methyl-3-(piperidin-2-ylmethyl)pyrimidin-4-one
CID 66308578
5-Bromo-2-methyl-3-(2-piperidin-2-ylethyl)pyrimidin-4-one
CID 66308579
5-Bromo-3-decyl-2-methylpyrimidin-4-one
CID 66308600
5-Bromo-2-methyl-3-nonylpyrimidin-4-one
CID 66308797
5-Bromo-2-methyl-3-(2-piperidin-1-ylethyl)pyrimidin-4-one
CID 66309019
5-Bromo-3-heptylpyrimidin-4-one
CID 66309340
5-Bromo-3-hexyl-2-methylpyrimidin-4-one
CID 66309441

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one (CID 107913279) is 5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCC1CCCCN1C.
What is the InChIKey of 5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one?
The InChIKey is MCAVFYQDZHVYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-10-15-9-12(14)13(18)17(10)8-6-11-5-3-4-7-16(11)2/h9,11H,3-8H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one?
5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one has a molecular weight of 314.23 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 107913279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).