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

C25H29F3N4O5S — CID 142350434

IUPACethyl (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
SMILESCCOC(=O)C1=C(CN2CC(OCC=O)C(F)(F)C2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1.CO
InChIInChI=1S/C24H25F3N4O4S.CH4O/c1-3-34-22(33)19-17(12-31-13-18(35-10-9-32)24(26,27)14-31)29-20(21-28-8-11-36-21)30-23(19,2)15-4-6-16(25)7-5-15;1-2/h4-9,11,18H,3,10,12-14H2,1-2H3,(H,29,30);2H,1H3/t18?,23-;/m1./s1
InChIKeyKDPHESZEUBNFSY-VXAKPTOVSA-N
MW554.59 g/mol
LogP2.51
Rot. Bonds9

About 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

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 (PubChem CID 142350434) has the molecular formula C25H29F3N4O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID142350434
Molecular FormulaC25H29F3N4O5S
Molecular Weight554.59 g/mol
Exact Mass554.18
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(CN2CC(OCC=O)C(F)(F)C2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1.CO
InChIInChI=1S/C24H25F3N4O4S.CH4O/c1-3-34-22(33)19-17(12-31-13-18(35-10-9-32)24(26,27)14-31)29-20(21-28-8-11-36-21)30-23(19,2)15-4-6-16(25)7-5-15;1-2/h4-9,11,18H,3,10,12-14H2,1-2H3,(H,29,30);2H,1H3/t18?,23-;/m1./s1
InChIKeyKDPHESZEUBNFSY-VXAKPTOVSA-N
XLogP2.51
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350631
(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
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
methyl 4-(4-fluorophenyl)-4-methyl-6-(piperazin-1-ylmethyl)-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carboxylate
CID 155549697
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
2-[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid
CID 167635275
(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
(E)-3-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]prop-2-enoic acid
CID 139302974
2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-methoxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167558699
ethane;(4R)-4-(4-fluorophenyl)-4,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-pyrimidine-5-carbaldehyde;methoxyethane
CID 142350567
2-[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-3-yl]oxyacetic acid;2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 157448703
ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 134533986

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CC(OCC=O)C(F)(F)C2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1.CO.
What is the InChIKey of 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?
The InChIKey is KDPHESZEUBNFSY-VXAKPTOVSA-N. The full InChI is InChI=1S/C24H25F3N4O4S.CH4O/c1-3-34-22(33)19-17(12-31-13-18(35-10-9-32)24(26,27)14-31)29-20(21-28-8-11-36-21)30-23(19,2)15-4-6-16(25)7-5-15;1-2/h4-9,11,18H,3,10,12-14H2,1-2H3,(H,29,30);2H,1H3/t18?,23-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 554.59 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142350434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).