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

C12H16BrN3O4 — CID 135743973

IUPACmethyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)C(Br)c1cc(=O)[nH]c(NC(=O)C(C)(C)C)n1
InChIInChI=1S/C12H16BrN3O4/c1-12(2,3)10(19)16-11-14-6(5-7(17)15-11)8(13)9(18)20-4/h5,8H,1-4H3,(H2,14,15,16,17,19)
InChIKeyYCUFVHHPLZJPHS-UHFFFAOYSA-N
MW346.18 g/mol
LogP1.36
Rot. Bonds3

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

methyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135743973) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is methyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135743973
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Namemethyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)C(Br)c1cc(=O)[nH]c(NC(=O)C(C)(C)C)n1
InChIInChI=1S/C12H16BrN3O4/c1-12(2,3)10(19)16-11-14-6(5-7(17)15-11)8(13)9(18)20-4/h5,8H,1-4H3,(H2,14,15,16,17,19)
InChIKeyYCUFVHHPLZJPHS-UHFFFAOYSA-N
XLogP1.36
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135743973) is methyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)C(Br)c1cc(=O)[nH]c(NC(=O)C(C)(C)C)n1.
What is the InChIKey of methyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is YCUFVHHPLZJPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-12(2,3)10(19)16-11-14-6(5-7(17)15-11)8(13)9(18)20-4/h5,8H,1-4H3,(H2,14,15,16,17,19).
What are the key properties of methyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 346.18 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-[2-(2,2-dimethylpropanoylamino)-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135743973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).