ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate

C19H12Br4N2O2 — CID 171775930

IUPACethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)c(Br)c2)nc(-c2ccc(Br)c(Br)c2)n1
InChIInChI=1S/C19H12Br4N2O2/c1-2-27-19(26)17-9-16(10-3-5-12(20)14(22)7-10)24-18(25-17)11-4-6-13(21)15(23)8-11/h3-9H,2H2,1H3
InChIKeyBEISRHHEEXXZRN-UHFFFAOYSA-N
MW619.93 g/mol
LogP7.04
Rot. Bonds4

About ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate

ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate (PubChem CID 171775930) has the molecular formula C19H12Br4N2O2 and a molecular weight of 619.93 g/mol. Its IUPAC name is ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate
PubChem CID171775930
Molecular FormulaC19H12Br4N2O2
Molecular Weight619.93 g/mol
Exact Mass615.76
IUPAC Nameethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)c(Br)c2)nc(-c2ccc(Br)c(Br)c2)n1
InChIInChI=1S/C19H12Br4N2O2/c1-2-27-19(26)17-9-16(10-3-5-12(20)14(22)7-10)24-18(25-17)11-4-6-13(21)15(23)8-11/h3-9H,2H2,1H3
InChIKeyBEISRHHEEXXZRN-UHFFFAOYSA-N
XLogP7.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.93
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800
ethyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate
CID 107916076
ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
CID 169144775
ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate
CID 177391937
ethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 114077100
ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 115565697
diethyl 4-[5-[4-[5-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]thiophen-2-yl]phenyl]thiophen-2-yl]pyridine-2,6-dicarboxylate
CID 102149888
ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate
CID 10892158
methyl 4-amino-2-(3-bromo-4-methylphenyl)-6-methylpyrimidine-5-carboxylate
CID 107916074
ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate
CID 117272850
ethane;ethyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 143874733
diethyl 4-aminopyridine-2,6-dicarboxylate;hydrochloride
CID 137333254

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate (CID 171775930) is ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(Br)c(Br)c2)nc(-c2ccc(Br)c(Br)c2)n1.
What is the InChIKey of ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate?
The InChIKey is BEISRHHEEXXZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br4N2O2/c1-2-27-19(26)17-9-16(10-3-5-12(20)14(22)7-10)24-18(25-17)11-4-6-13(21)15(23)8-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate?
ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate has a molecular weight of 619.93 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-bis(3,4-dibromophenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 171775930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).