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

C11H15BrN4O2 — CID 66309141

IUPAC5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCN1CCN(C(=O)Cn2cncc(Br)c2=O)CC1
InChIInChI=1S/C11H15BrN4O2/c1-14-2-4-15(5-3-14)10(17)7-16-8-13-6-9(12)11(16)18/h6,8H,2-5,7H2,1H3
InChIKeyNYLNHMRRHBNATL-UHFFFAOYSA-N
MW315.17 g/mol
LogP-0.22
Rot. Bonds2

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

5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 66309141) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is 5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
PubChem CID66309141
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC Name5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCN1CCN(C(=O)Cn2cncc(Br)c2=O)CC1
InChIInChI=1S/C11H15BrN4O2/c1-14-2-4-15(5-3-14)10(17)7-16-8-13-6-9(12)11(16)18/h6,8H,2-5,7H2,1H3
InChIKeyNYLNHMRRHBNATL-UHFFFAOYSA-N
XLogP-0.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one (CID 66309141) is 5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one is CN1CCN(C(=O)Cn2cncc(Br)c2=O)CC1.
What is the InChIKey of 5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is NYLNHMRRHBNATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c1-14-2-4-15(5-3-14)10(17)7-16-8-13-6-9(12)11(16)18/h6,8H,2-5,7H2,1H3.
What are the key properties of 5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 315.17 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 66309141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).