methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C17H15BrFN3O2S — CID 138731992

IUPACmethyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CBr)NC(c2nccs2)=NC1c1ccc(F)cc1C
InChIInChI=1S/C17H15BrFN3O2S/c1-9-7-10(19)3-4-11(9)14-13(17(23)24-2)12(8-18)21-15(22-14)16-20-5-6-25-16/h3-7,14H,8H2,1-2H3,(H,21,22)
InChIKeyGJJOXQJUNABPFT-UHFFFAOYSA-N
MW424.30 g/mol
LogP3.50
Rot. Bonds4

About methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 138731992) has the molecular formula C17H15BrFN3O2S and a molecular weight of 424.30 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID138731992
Molecular FormulaC17H15BrFN3O2S
Molecular Weight424.30 g/mol
Exact Mass423.01
IUPAC Namemethyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CBr)NC(c2nccs2)=NC1c1ccc(F)cc1C
InChIInChI=1S/C17H15BrFN3O2S/c1-9-7-10(19)3-4-11(9)14-13(17(23)24-2)12(8-18)21-15(22-14)16-20-5-6-25-16/h3-7,14H,8H2,1-2H3,(H,21,22)
InChIKeyGJJOXQJUNABPFT-UHFFFAOYSA-N
XLogP3.50
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.50
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-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59495567
methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118409684
4-[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid
CID 163212559
methyl 6-(bromomethyl)-2-(3,5-difluoro-2-pyridinyl)-4-(4-fluoro-2-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 142084905
[(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
(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 73331132
(E)-3-[4-[[(4S)-4-(4-fluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid
CID 139302952
methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118102779
ethyl (4R)-6-(bromomethyl)-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167404596
ethyl 4-(2-bromo-4-fluorophenyl)-6-(4-methoxy-4-oxobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144966021
ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123779684
4-[4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexane-1-carboxylic acid
CID 137394354

Frequently Asked Questions

What is the IUPAC name of methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 138731992) is methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CBr)NC(c2nccs2)=NC1c1ccc(F)cc1C.
What is the InChIKey of methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is GJJOXQJUNABPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O2S/c1-9-7-10(19)3-4-11(9)14-13(17(23)24-2)12(8-18)21-15(22-14)16-20-5-6-25-16/h3-7,14H,8H2,1-2H3,(H,21,22).
What are the key properties of methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 424.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 138731992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).