ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H18Br2N2O4 — CID 110846920

IUPACethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H18Br2N2O4/c1-4-24-15(22)11-12(7(2)3)19-16(23)20-13(11)9-5-8(17)6-10(18)14(9)21/h5-7,13,21H,4H2,1-3H3,(H2,19,20,23)
InChIKeyVUCIMHMRABBJBW-UHFFFAOYSA-N
MW462.14 g/mol
LogP3.74
Rot. Bonds4

About ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846920) has the molecular formula C16H18Br2N2O4 and a molecular weight of 462.14 g/mol. Its IUPAC name is ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846920
Molecular FormulaC16H18Br2N2O4
Molecular Weight462.14 g/mol
Exact Mass459.96
IUPAC Nameethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H18Br2N2O4/c1-4-24-15(22)11-12(7(2)3)19-16(23)20-13(11)9-5-8(17)6-10(18)14(9)21/h5-7,13,21H,4H2,1-3H3,(H2,19,20,23)
InChIKeyVUCIMHMRABBJBW-UHFFFAOYSA-N
XLogP3.74
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.14
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3,5-dibromo-2-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847359
ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844161
ethyl 4-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843422
propan-2-yl 4-(3,5-dibromo-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847409
ethyl 4-[2-(2-methylpropoxy)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843104
(4R)-5-acetyl-4-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 40522970
methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845903
ethyl 4-[4-(diethylamino)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843074
ethyl 4-(4-cyclopentyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843478
ethyl (4R)-4-(5-bromo-2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1242136
methyl 4-(3,5-dibromo-4-ethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847522
ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844853

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846920) is ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C(C)C)NC(=O)NC1c1cc(Br)cc(Br)c1O.
What is the InChIKey of ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VUCIMHMRABBJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2N2O4/c1-4-24-15(22)11-12(7(2)3)19-16(23)20-13(11)9-5-8(17)6-10(18)14(9)21/h5-7,13,21H,4H2,1-3H3,(H2,19,20,23).
What are the key properties of ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 462.14 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dibromo-2-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).