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

C17H14Br2FN3O2S — CID 59495567

IUPACethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C17H14Br2FN3O2S/c1-2-25-17(24)13-12(8-18)22-15(16-21-5-6-26-16)23-14(13)10-4-3-9(20)7-11(10)19/h3-7,14H,2,8H2,1H3,(H,22,23)
InChIKeyACVCAKOXDIMMMW-UHFFFAOYSA-N
MW503.19 g/mol
LogP4.35
Rot. Bonds5

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

ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 59495567) has the molecular formula C17H14Br2FN3O2S and a molecular weight of 503.19 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID59495567
Molecular FormulaC17H14Br2FN3O2S
Molecular Weight503.19 g/mol
Exact Mass500.92
IUPAC Nameethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C17H14Br2FN3O2S/c1-2-25-17(24)13-12(8-18)22-15(16-21-5-6-26-16)23-14(13)10-4-3-9(20)7-11(10)19/h3-7,14H,2,8H2,1H3,(H,22,23)
InChIKeyACVCAKOXDIMMMW-UHFFFAOYSA-N
XLogP4.35
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.19
LogP ≤ 54.35
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

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
4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid
CID 130209079
ethyl 4-(2-bromo-4-fluorophenyl)-6-(4-methoxy-4-oxobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144966021
[(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
ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 140659891
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)-6-(bromomethyl)-2-(5-fluoro-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107555
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155775475
ethyl (4R)-6-(bromomethyl)-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167404596
methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138731992
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)-2-(1,3-thiazol-2-yl)-6-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 155775486

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 59495567) is ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(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-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CBr)NC(c2nccs2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ACVCAKOXDIMMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2FN3O2S/c1-2-25-17(24)13-12(8-18)22-15(16-21-5-6-26-16)23-14(13)10-4-3-9(20)7-11(10)19/h3-7,14H,2,8H2,1H3,(H,22,23).
What are the key properties of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 503.19 g/mol, XLogP of 4.35, 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-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 59495567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).