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

C8H10BrN3O3 — CID 136956087

IUPACmethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H10BrN3O3/c1-4(8(14)15-2)12-6-5(9)7(13)11-3-10-6/h3-4H,1-2H3,(H2,10,11,12,13)
InChIKeyRBMZSMJFWSZHAC-UHFFFAOYSA-N
MW276.09 g/mol
LogP0.51
Rot. Bonds3

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

methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (PubChem CID 136956087) has the molecular formula C8H10BrN3O3 and a molecular weight of 276.09 g/mol. Its IUPAC name is methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
PubChem CID136956087
Molecular FormulaC8H10BrN3O3
Molecular Weight276.09 g/mol
Exact Mass274.99
IUPAC Namemethyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H10BrN3O3/c1-4(8(14)15-2)12-6-5(9)7(13)11-3-10-6/h3-4H,1-2H3,(H2,10,11,12,13)
InChIKeyRBMZSMJFWSZHAC-UHFFFAOYSA-N
XLogP0.51
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 136955885
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-N-propylpropanamide
CID 136956505
5-bromo-4-(3-methylbutan-2-ylamino)-1H-pyrimidin-6-one
CID 136955873
5-bromo-4-(4-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956853
4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136978383
5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one
CID 136972073
ethyl 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136974867
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958424
5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one
CID 137267563
5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one
CID 136975262
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136671882
5-bromo-4-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971890

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The IUPAC name of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (CID 136956087) is methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is COC(=O)C(C)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The InChIKey is RBMZSMJFWSZHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O3/c1-4(8(14)15-2)12-6-5(9)7(13)11-3-10-6/h3-4H,1-2H3,(H2,10,11,12,13).
What are the key properties of methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate has a molecular weight of 276.09 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 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)amino]propanoate is sourced from PubChem (CID 136956087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).