methyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate

C11H14BrN3O4 — CID 66311088

IUPACmethyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate
SMILESCOC(=O)C(Cn1cnc(C)c(Br)c1=O)NC(C)=O
InChIInChI=1S/C11H14BrN3O4/c1-6-9(12)10(17)15(5-13-6)4-8(11(18)19-3)14-7(2)16/h5,8H,4H2,1-3H3,(H,14,16)
InChIKeyOJJCGZLJBRATSZ-UHFFFAOYSA-N
MW332.15 g/mol
LogP-0.01
Rot. Bonds4

About methyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate

methyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate (PubChem CID 66311088) has the molecular formula C11H14BrN3O4 and a molecular weight of 332.15 g/mol. Its IUPAC name is methyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate
PubChem CID66311088
Molecular FormulaC11H14BrN3O4
Molecular Weight332.15 g/mol
Exact Mass331.02
IUPAC Namemethyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate
SMILESCOC(=O)C(Cn1cnc(C)c(Br)c1=O)NC(C)=O
InChIInChI=1S/C11H14BrN3O4/c1-6-9(12)10(17)15(5-13-6)4-8(11(18)19-3)14-7(2)16/h5,8H,4H2,1-3H3,(H,14,16)
InChIKeyOJJCGZLJBRATSZ-UHFFFAOYSA-N
XLogP-0.01
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate (CID 66311088) is methyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate is COC(=O)C(Cn1cnc(C)c(Br)c1=O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
The InChIKey is OJJCGZLJBRATSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4/c1-6-9(12)10(17)15(5-13-6)4-8(11(18)19-3)14-7(2)16/h5,8H,4H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate?
methyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate has a molecular weight of 332.15 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 66311088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).