methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate

C21H24FN5O2S — CID 155549697

IUPACmethyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCNCC2)NC(c2nccs2)=NC1(C)c1ccc(F)cc1
InChIInChI=1S/C21H24FN5O2S/c1-21(14-3-5-15(22)6-4-14)17(20(28)29-2)16(13-27-10-7-23-8-11-27)25-18(26-21)19-24-9-12-30-19/h3-6,9,12,23H,7-8,10-11,13H2,1-2H3,(H,25,26)
InChIKeyJGNYPAWWISTLEA-UHFFFAOYSA-N
MW429.52 g/mol
LogP1.88
Rot. Bonds5

About methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate

methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate (PubChem CID 155549697) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
PubChem CID155549697
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Namemethyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCNCC2)NC(c2nccs2)=NC1(C)c1ccc(F)cc1
InChIInChI=1S/C21H24FN5O2S/c1-21(14-3-5-15(22)6-4-14)17(20(28)29-2)16(13-27-10-7-23-8-11-27)25-18(26-21)19-24-9-12-30-19/h3-6,9,12,23H,7-8,10-11,13H2,1-2H3,(H,25,26)
InChIKeyJGNYPAWWISTLEA-UHFFFAOYSA-N
XLogP1.88
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-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

methyl 4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-6-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-5-carboxylate
CID 155565296
(4S)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid
CID 121299920
methyl (3S)-4-[[4-(3,4-difluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholine-3-carboxylate
CID 71767332
ethyl (4R)-6-[[3,3-difluoro-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate;methanol
CID 142350434
(4S)-6-[[(2S)-4,4-difluoro-2-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylic acid
CID 121299964
(2S,4S)-4-fluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
CID 121300008
(2S)-4,4-difluoro-1-[[4-(4-fluorophenyl)-5-methoxycarbonyloxy-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid
CID 121299923
(2S)-1-[[(4S)-4-(3,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 71767616
ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane
CID 142350567
2-amino-4-[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazin-1-yl]butanoic acid
CID 155250704
methyl 4-(3-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-4-methyl-6-(1,4-oxazepan-4-ylmethyl)-1H-pyrimidine-5-carboxylate
CID 123448967
2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-3,5-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]-5,5-difluoropiperidin-3-yl]oxyacetic acid;(E)-3-[4-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]morpholin-2-yl]prop-2-enoic acid
CID 161121860

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate (CID 155549697) is methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCNCC2)NC(c2nccs2)=NC1(C)c1ccc(F)cc1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
The InChIKey is JGNYPAWWISTLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c1-21(14-3-5-15(22)6-4-14)17(20(28)29-2)16(13-27-10-7-23-8-11-27)25-18(26-21)19-24-9-12-30-19/h3-6,9,12,23H,7-8,10-11,13H2,1-2H3,(H,25,26).
What are the key properties of methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate?
methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 155549697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).