methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate

C9H12BrN3O3 — CID 137007634

IUPACmethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate
SMILESCCN(CC(=O)OC)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrN3O3/c1-3-13(4-6(14)16-2)8-7(10)9(15)12-5-11-8/h5H,3-4H2,1-2H3,(H,11,12,15)
InChIKeyJRNGFIOKWOFAHP-UHFFFAOYSA-N
MW290.12 g/mol
LogP0.53
Rot. Bonds4

About methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate

methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate (PubChem CID 137007634) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate
PubChem CID137007634
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC Namemethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate
SMILESCCN(CC(=O)OC)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrN3O3/c1-3-13(4-6(14)16-2)8-7(10)9(15)12-5-11-8/h5H,3-4H2,1-2H3,(H,11,12,15)
InChIKeyJRNGFIOKWOFAHP-UHFFFAOYSA-N
XLogP0.53
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 137007573
methyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007498
methyl 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007500
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile
CID 136972929
methyl 2-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]acetate
CID 79718546
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-N-methylacetamide
CID 137009190
5-bromo-4-[2-(methylamino)ethyl-propylamino]-1H-pyrimidin-6-one
CID 137008107
4-[bis(2-aminoethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 137008125
5-bromo-4-[cyclopropyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970733
4-[3-aminopropyl(propyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136972544
ethyl 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-propylamino]acetate
CID 136989669
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-cyclopentylamino]acetamide
CID 136971088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate?
The IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate (CID 137007634) is methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate.
What is the SMILES notation for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate?
The canonical SMILES for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate is CCN(CC(=O)OC)c1nc[nH]c(=O)c1Br.
What is the InChIKey of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate?
The InChIKey is JRNGFIOKWOFAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c1-3-13(4-6(14)16-2)8-7(10)9(15)12-5-11-8/h5H,3-4H2,1-2H3,(H,11,12,15).
What are the key properties of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate?
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate has a molecular weight of 290.12 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetate is sourced from PubChem (CID 137007634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).