5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one

C8H11BrN2O2 — CID 66310245

IUPAC5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCO)c(=O)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-6-7(9)8(13)11(5-10-6)3-2-4-12/h5,12H,2-4H2,1H3
InChIKeyKKFZXBQQJNRHSA-UHFFFAOYSA-N
MW247.09 g/mol
LogP0.70
Rot. Bonds3

About 5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one

5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one (PubChem CID 66310245) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one
PubChem CID66310245
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCO)c(=O)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-6-7(9)8(13)11(5-10-6)3-2-4-12/h5,12H,2-4H2,1H3
InChIKeyKKFZXBQQJNRHSA-UHFFFAOYSA-N
XLogP0.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one (CID 66310245) is 5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one is Cc1ncn(CCCO)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one?
The InChIKey is KKFZXBQQJNRHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-6-7(9)8(13)11(5-10-6)3-2-4-12/h5,12H,2-4H2,1H3.
What are the key properties of 5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one?
5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one has a molecular weight of 247.09 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-hydroxypropyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).