methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate

C10H14BrN3O3 — CID 137007669

IUPACmethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H14BrN3O3/c1-6(10(16)17-3)4-14(2)8-7(11)9(15)13-5-12-8/h5-6H,4H2,1-3H3,(H,12,13,15)
InChIKeyGFNQNBXAGGRWFL-UHFFFAOYSA-N
MW304.14 g/mol
LogP0.78
Rot. Bonds4

About methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate

methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate (PubChem CID 137007669) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate
PubChem CID137007669
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Namemethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H14BrN3O3/c1-6(10(16)17-3)4-14(2)8-7(11)9(15)13-5-12-8/h5-6H,4H2,1-3H3,(H,12,13,15)
InChIKeyGFNQNBXAGGRWFL-UHFFFAOYSA-N
XLogP0.78
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate (CID 137007669) is methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)c1nc[nH]c(=O)c1Br.
What is the InChIKey of methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate?
The InChIKey is GFNQNBXAGGRWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c1-6(10(16)17-3)4-14(2)8-7(11)9(15)13-5-12-8/h5-6H,4H2,1-3H3,(H,12,13,15).
What are the key properties of methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate?
methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate has a molecular weight of 304.14 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 137007669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).