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

C12H16BrN3O2 — CID 75426667

IUPAC5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCC1CCN(C(=O)Cn2cncc(Br)c2=O)CC1
InChIInChI=1S/C12H16BrN3O2/c1-9-2-4-15(5-3-9)11(17)7-16-8-14-6-10(13)12(16)18/h6,8-9H,2-5,7H2,1H3
InChIKeyXXAJHQFYGHLQAC-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.26
Rot. Bonds2

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

5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 75426667) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one
PubChem CID75426667
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCC1CCN(C(=O)Cn2cncc(Br)c2=O)CC1
InChIInChI=1S/C12H16BrN3O2/c1-9-2-4-15(5-3-9)11(17)7-16-8-14-6-10(13)12(16)18/h6,8-9H,2-5,7H2,1H3
InChIKeyXXAJHQFYGHLQAC-UHFFFAOYSA-N
XLogP1.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 156499760
2-(5-bromo-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide
CID 66307872
5-Bromo-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)pyrimidin-4-one
CID 66308387
5-Bromo-3-(2-oxo-2-piperidin-1-ylethyl)pyrimidin-4-one
CID 66308505
5-Bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
CID 66309141
5-Bromo-3-(2-piperidin-1-ylethyl)pyrimidin-4-one
CID 66309777
5-Bromo-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyrimidin-4-one
CID 66310405
5-Bromo-3-(3-methyl-2-oxopentyl)pyrimidin-4-one
CID 80448556
5-Bromo-3-(2-ethylbutyl)pyrimidin-4-one
CID 82930789
5-Bromo-3-(2-piperidin-4-ylethyl)pyrimidin-4-one
CID 105061178

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one (CID 75426667) is 5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one is CC1CCN(C(=O)Cn2cncc(Br)c2=O)CC1.
What is the InChIKey of 5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is XXAJHQFYGHLQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-9-2-4-15(5-3-9)11(17)7-16-8-14-6-10(13)12(16)18/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one?
5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 314.18 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 75426667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).