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

C11H17BrN2O3 — CID 102027126

IUPACethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CCCBr)NC(=O)NC1C
InChIInChI=1S/C11H17BrN2O3/c1-3-17-10(15)9-7(2)13-11(16)14-8(9)5-4-6-12/h7H,3-6H2,1-2H3,(H2,13,14,16)
InChIKeyXZNCFHVSTHCELX-UHFFFAOYSA-N
MW305.17 g/mol
LogP1.68
Rot. Bonds5

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

ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 102027126) has the molecular formula C11H17BrN2O3 and a molecular weight of 305.17 g/mol. Its IUPAC name is ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID102027126
Molecular FormulaC11H17BrN2O3
Molecular Weight305.17 g/mol
Exact Mass304.04
IUPAC Nameethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CCCBr)NC(=O)NC1C
InChIInChI=1S/C11H17BrN2O3/c1-3-17-10(15)9-7(2)13-11(16)14-8(9)5-4-6-12/h7H,3-6H2,1-2H3,(H2,13,14,16)
InChIKeyXZNCFHVSTHCELX-UHFFFAOYSA-N
XLogP1.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 51.68
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-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2778109
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
ethyl (4R)-2-oxo-4,6-dipropyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488806
ethyl (4S)-6-[(4-butoxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7844842
ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858995
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 102027126) is ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CCCBr)NC(=O)NC1C.
What is the InChIKey of ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XZNCFHVSTHCELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3/c1-3-17-10(15)9-7(2)13-11(16)14-8(9)5-4-6-12/h7H,3-6H2,1-2H3,(H2,13,14,16).
What are the key properties of ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 305.17 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 102027126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).