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

C16H13BrFN3O2S — CID 118409684

IUPACmethyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br
InChIInChI=1S/C16H13BrFN3O2S/c1-8-12(16(22)23-2)13(10-4-3-9(18)7-11(10)17)21-14(20-8)15-19-5-6-24-15/h3-7,13H,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyLLYBOQJNOCWNPF-CYBMUJFWSA-N
MW410.27 g/mol
LogP3.58
Rot. Bonds3

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

methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 118409684) has the molecular formula C16H13BrFN3O2S and a molecular weight of 410.27 g/mol. Its IUPAC name is methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID118409684
Molecular FormulaC16H13BrFN3O2S
Molecular Weight410.27 g/mol
Exact Mass408.99
IUPAC Namemethyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br
InChIInChI=1S/C16H13BrFN3O2S/c1-8-12(16(22)23-2)13(10-4-3-9(18)7-11(10)17)21-14(20-8)15-19-5-6-24-15/h3-7,13H,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyLLYBOQJNOCWNPF-CYBMUJFWSA-N
XLogP3.58
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 140735000
methyl 4-(2-bromo-4-fluorophenyl)-6-piperidin-4-yl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;hydrochloride
CID 137371655
methyl 6-(bromomethyl)-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 138731992
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
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-(4-methoxy-4-oxobutyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144966021
(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
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
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-[(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 9-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
CID 86292701
4-[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]butanoic acid
CID 130209079

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 118409684) is methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br.
What is the InChIKey of methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is LLYBOQJNOCWNPF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H13BrFN3O2S/c1-8-12(16(22)23-2)13(10-4-3-9(18)7-11(10)17)21-14(20-8)15-19-5-6-24-15/h3-7,13H,1-2H3,(H,20,21)/t13-/m1/s1.
What are the key properties of methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 410.27 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 118409684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).