ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C9H13BrN2O3 — CID 2778109

IUPACethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(=O)NC1C
InChIInChI=1S/C9H13BrN2O3/c1-3-15-8(13)7-5(2)11-9(14)12-6(7)4-10/h5H,3-4H2,1-2H3,(H2,11,12,14)
InChIKeyXSNBUBULHHFXMW-UHFFFAOYSA-N
MW277.12 g/mol
LogP0.90
Rot. Bonds3

About ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2778109) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2778109
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Nameethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(=O)NC1C
InChIInChI=1S/C9H13BrN2O3/c1-3-15-8(13)7-5(2)11-9(14)12-6(7)4-10/h5H,3-4H2,1-2H3,(H2,11,12,14)
InChIKeyXSNBUBULHHFXMW-UHFFFAOYSA-N
XLogP0.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102027126
ethyl (4R)-4-methyl-2-oxo-6-[(2,3,4,5,6-pentafluorophenyl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7467374
ethyl 4-methyl-2-oxo-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 132839216
ethyl 6-cyclopropyl-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 135083855
ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52521240
ethyl (4S)-6-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7892363
diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 102226295
ethyl (4S)-4-methyl-6-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124838090
ethyl (4R)-6-[(2,6-difluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7725729
ethyl 4-methyl-2-oxo-6-[(2,4,5-trimethylfuran-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17425463
ethyl (4S)-6-[(2-hydroxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7890680
ethyl 4-methyl-6-[(3-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51170640

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2778109) is ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CBr)NC(=O)NC1C.
What is the InChIKey of ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XSNBUBULHHFXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-3-15-8(13)7-5(2)11-9(14)12-6(7)4-10/h5H,3-4H2,1-2H3,(H2,11,12,14).
What are the key properties of ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 277.12 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2778109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).