[(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

C21H21BrFN3O4S — CID 140735000

IUPAC[(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
SMILESCC1=C(C(=O)O[C@@H](C)C(=O)OC(C)C)C(c2ccc(F)cc2Br)N=C(c2nccs2)N1
InChIInChI=1S/C21H21BrFN3O4S/c1-10(2)29-20(27)12(4)30-21(28)16-11(3)25-18(19-24-7-8-31-19)26-17(16)14-6-5-13(23)9-15(14)22/h5-10,12,17H,1-4H3,(H,25,26)/t12-,17?/m0/s1
InChIKeyKWSNKLWXTMZKGO-WHUIICBVSA-N
MW510.39 g/mol
LogP4.29
Rot. Bonds6

About [(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

[(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 (PubChem CID 140735000) has the molecular formula C21H21BrFN3O4S and a molecular weight of 510.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140735000
Molecular FormulaC21H21BrFN3O4S
Molecular Weight510.39 g/mol
Exact Mass509.04
IUPAC Name[(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
SMILESCC1=C(C(=O)O[C@@H](C)C(=O)OC(C)C)C(c2ccc(F)cc2Br)N=C(c2nccs2)N1
InChIInChI=1S/C21H21BrFN3O4S/c1-10(2)29-20(27)12(4)30-21(28)16-11(3)25-18(19-24-7-8-31-19)26-17(16)14-6-5-13(23)9-15(14)22/h5-10,12,17H,1-4H3,(H,25,26)/t12-,17?/m0/s1
InChIKeyKWSNKLWXTMZKGO-WHUIICBVSA-N
XLogP4.29
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(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
methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118409684
CID 157139862
CID 157139862
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59495567
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
(1-oxo-1-propan-2-yloxypropan-2-yl) 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122484566
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
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(cyclopropylsulfonylamino)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155775475
ethyl 4-(2-bromophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 46852026
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
(2S)-1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylidenepyrrolidine-2-carboxylic acid
CID 118095638

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=C(C(=O)O[C@@H](C)C(=O)OC(C)C)C(c2ccc(F)cc2Br)N=C(c2nccs2)N1.
What is the InChIKey of [(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?
The InChIKey is KWSNKLWXTMZKGO-WHUIICBVSA-N. The full InChI is InChI=1S/C21H21BrFN3O4S/c1-10(2)29-20(27)12(4)30-21(28)16-11(3)25-18(19-24-7-8-31-19)26-17(16)14-6-5-13(23)9-15(14)22/h5-10,12,17H,1-4H3,(H,25,26)/t12-,17?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 510.39 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 140735000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).