methyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate

C9H11BrN2O4 — CID 66309961

IUPACmethyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)Cn1cncc(Br)c1=O
InChIInChI=1S/C9H11BrN2O4/c1-9(15,8(14)16-2)4-12-5-11-3-6(10)7(12)13/h3,5,15H,4H2,1-2H3
InChIKeyJJISGHLDXZSXFD-UHFFFAOYSA-N
MW291.10 g/mol
LogP-0.07
Rot. Bonds3

About methyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate

methyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate (PubChem CID 66309961) has the molecular formula C9H11BrN2O4 and a molecular weight of 291.10 g/mol. Its IUPAC name is methyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate
PubChem CID66309961
Molecular FormulaC9H11BrN2O4
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Namemethyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)Cn1cncc(Br)c1=O
InChIInChI=1S/C9H11BrN2O4/c1-9(15,8(14)16-2)4-12-5-11-3-6(10)7(12)13/h3,5,15H,4H2,1-2H3
InChIKeyJJISGHLDXZSXFD-UHFFFAOYSA-N
XLogP-0.07
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate (CID 66309961) is methyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)Cn1cncc(Br)c1=O.
What is the InChIKey of methyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate?
The InChIKey is JJISGHLDXZSXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4/c1-9(15,8(14)16-2)4-12-5-11-3-6(10)7(12)13/h3,5,15H,4H2,1-2H3.
What are the key properties of methyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate?
methyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate has a molecular weight of 291.10 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-6-oxopyrimidin-1-yl)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 66309961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).