ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate

C20H14Br2F4N2O2 — CID 118107540

IUPACethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(c2c(F)cc(F)cc2F)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C20H14Br2F4N2O2/c1-2-30-20(29)17-15(8-21)27-19(16-13(25)6-10(24)7-14(16)26)28-18(17)11-4-3-9(23)5-12(11)22/h3-7,18H,2,8H2,1H3,(H,27,28)
InChIKeySCWHBLSIEZJJEC-UHFFFAOYSA-N
MW550.14 g/mol
LogP5.31
Rot. Bonds5

About ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 118107540) has the molecular formula C20H14Br2F4N2O2 and a molecular weight of 550.14 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID118107540
Molecular FormulaC20H14Br2F4N2O2
Molecular Weight550.14 g/mol
Exact Mass547.94
IUPAC Nameethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(c2c(F)cc(F)cc2F)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C20H14Br2F4N2O2/c1-2-30-20(29)17-15(8-21)27-19(16-13(25)6-10(24)7-14(16)26)28-18(17)11-4-3-9(23)5-12(11)22/h3-7,18H,2,8H2,1H3,(H,27,28)
InChIKeySCWHBLSIEZJJEC-UHFFFAOYSA-N
XLogP5.31
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.14
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59495567
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107555
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 90043009
ethyl 4-(2-bromo-4-fluorophenyl)-6-(piperazin-1-ylmethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 46852197
diethyl 2-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]propanedioate
CID 130209057
ethyl 4-(2,4-difluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(ethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084890
methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084905
ethyl 4-(2-bromo-4-fluorophenyl)-2-(1-methylimidazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 46853439
2-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid
CID 164838943
ethyl 4-(2-bromo-4-fluorophenyl)-2-(5-fluoro-1,3-thiazol-2-yl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 141406294
4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid
CID 130209079
3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid
CID 164838933

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 118107540) is ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CBr)NC(c2c(F)cc(F)cc2F)=NC1c1ccc(F)cc1Br.
What is the InChIKey of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is SCWHBLSIEZJJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2F4N2O2/c1-2-30-20(29)17-15(8-21)27-19(16-13(25)6-10(24)7-14(16)26)28-18(17)11-4-3-9(23)5-12(11)22/h3-7,18H,2,8H2,1H3,(H,27,28).
What are the key properties of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 550.14 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 118107540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).