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

C18H16Br2FN3O3S — CID 90043009

IUPACethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(c2ncc(OC)s2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C18H16Br2FN3O3S/c1-3-27-18(25)14-12(7-19)23-16(17-22-8-13(26-2)28-17)24-15(14)10-5-4-9(21)6-11(10)20/h4-6,8,15H,3,7H2,1-2H3,(H,23,24)
InChIKeyCDSFXSPOBQSNCY-UHFFFAOYSA-N
MW533.22 g/mol
LogP4.36
Rot. Bonds6

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

ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 90043009) has the molecular formula C18H16Br2FN3O3S and a molecular weight of 533.22 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID90043009
Molecular FormulaC18H16Br2FN3O3S
Molecular Weight533.22 g/mol
Exact Mass530.93
IUPAC Nameethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CBr)NC(c2ncc(OC)s2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C18H16Br2FN3O3S/c1-3-27-18(25)14-12(7-19)23-16(17-22-8-13(26-2)28-17)24-15(14)10-5-4-9(21)6-11(10)20/h4-6,8,15H,3,7H2,1-2H3,(H,23,24)
InChIKeyCDSFXSPOBQSNCY-UHFFFAOYSA-N
XLogP4.36
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.22
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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
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
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
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155775475
[(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
methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138731992

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 90043009) is ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-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-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CBr)NC(c2ncc(OC)s2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is CDSFXSPOBQSNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2FN3O3S/c1-3-27-18(25)14-12(7-19)23-16(17-22-8-13(26-2)28-17)24-15(14)10-5-4-9(21)6-11(10)20/h4-6,8,15H,3,7H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 533.22 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(5-methoxy-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 90043009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).