ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C17H13Br2F2N3O2S — CID 118107555

IUPACethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(c2ncc(F)s2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C17H13Br2F2N3O2S/c1-2-26-17(25)13-11(6-18)23-15(16-22-7-12(21)27-16)24-14(13)9-4-3-8(20)5-10(9)19/h3-5,7,14H,2,6H2,1H3,(H,23,24)
InChIKeyPWGDBONJBVGOFE-UHFFFAOYSA-N
MW521.18 g/mol
LogP4.49
Rot. Bonds5

About ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 118107555) has the molecular formula C17H13Br2F2N3O2S and a molecular weight of 521.18 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID118107555
Molecular FormulaC17H13Br2F2N3O2S
Molecular Weight521.18 g/mol
Exact Mass518.91
IUPAC Nameethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(c2ncc(F)s2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C17H13Br2F2N3O2S/c1-2-26-17(25)13-11(6-18)23-15(16-22-7-12(21)27-16)24-14(13)9-4-3-8(20)5-10(9)19/h3-5,7,14H,2,6H2,1H3,(H,23,24)
InChIKeyPWGDBONJBVGOFE-UHFFFAOYSA-N
XLogP4.49
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.18
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 90043009
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
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-(2,4,6-trifluorophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107540
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-bromo-4-fluorophenyl)-6-(4-methoxy-4-oxobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144966021
4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid
CID 130209079
[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] (4S)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122484550
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-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 155775486
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
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155775475

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 118107555) is ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CBr)NC(c2ncc(F)s2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is PWGDBONJBVGOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2F2N3O2S/c1-2-26-17(25)13-11(6-18)23-15(16-22-7-12(21)27-16)24-14(13)9-4-3-8(20)5-10(9)19/h3-5,7,14H,2,6H2,1H3,(H,23,24).
What are the key properties of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 521.18 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 118107555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).