5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one

C11H16BrN3O2 — CID 66310491

IUPAC5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC(O)CNC1CC1
InChIInChI=1S/C11H16BrN3O2/c1-7-13-5-10(12)11(17)15(7)6-9(16)4-14-8-2-3-8/h5,8-9,14,16H,2-4,6H2,1H3
InChIKeyMKGLGIXJLJVBMS-UHFFFAOYSA-N
MW302.17 g/mol
LogP0.43
Rot. Bonds5

About 5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one

5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one (PubChem CID 66310491) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one
PubChem CID66310491
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC(O)CNC1CC1
InChIInChI=1S/C11H16BrN3O2/c1-7-13-5-10(12)11(17)15(7)6-9(16)4-14-8-2-3-8/h5,8-9,14,16H,2-4,6H2,1H3
InChIKeyMKGLGIXJLJVBMS-UHFFFAOYSA-N
XLogP0.43
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one (CID 66310491) is 5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CC(O)CNC1CC1.
What is the InChIKey of 5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one?
The InChIKey is MKGLGIXJLJVBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-7-13-5-10(12)11(17)15(7)6-9(16)4-14-8-2-3-8/h5,8-9,14,16H,2-4,6H2,1H3.
What are the key properties of 5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one?
5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one has a molecular weight of 302.17 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-(cyclopropylamino)-2-hydroxypropyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 66310491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).