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

C10H14BrN3O3 — CID 137007616

IUPACmethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H14BrN3O3/c1-14(5-3-4-7(15)17-2)9-8(11)10(16)13-6-12-9/h6H,3-5H2,1-2H3,(H,12,13,16)
InChIKeyNWOMGIZLTBWSTJ-UHFFFAOYSA-N
MW304.14 g/mol
LogP0.92
Rot. Bonds5

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

methyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate (PubChem CID 137007616) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is methyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate
PubChem CID137007616
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Namemethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C10H14BrN3O3/c1-14(5-3-4-7(15)17-2)9-8(11)10(16)13-6-12-9/h6H,3-5H2,1-2H3,(H,12,13,16)
InChIKeyNWOMGIZLTBWSTJ-UHFFFAOYSA-N
XLogP0.92
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate (CID 137007616) is methyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate is COC(=O)CCCN(C)c1nc[nH]c(=O)c1Br.
What is the InChIKey of methyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate?
The InChIKey is NWOMGIZLTBWSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c1-14(5-3-4-7(15)17-2)9-8(11)10(16)13-6-12-9/h6H,3-5H2,1-2H3,(H,12,13,16).
What are the key properties of methyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate?
methyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate has a molecular weight of 304.14 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate is sourced from PubChem (CID 137007616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).