2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid

C24H25ClF2N4O4S2 — CID 164838995

IUPAC2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(F)CC2CSCC(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C24H25ClF2N4O4S2/c1-2-35-24(34)20-18(10-31-9-14(27)7-15(31)11-36-12-19(32)33)29-22(23-28-5-6-37-23)30-21(20)16-4-3-13(26)8-17(16)25/h3-6,8,14-15,21H,2,7,9-12H2,1H3,(H,29,30)(H,32,33)
InChIKeyQMNVMQYTZZPDMX-UHFFFAOYSA-N
MW571.07 g/mol
LogP4.07
Rot. Bonds10

About 2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid

2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid (PubChem CID 164838995) has the molecular formula C24H25ClF2N4O4S2 and a molecular weight of 571.07 g/mol. Its IUPAC name is 2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid
PubChem CID164838995
Molecular FormulaC24H25ClF2N4O4S2
Molecular Weight571.07 g/mol
Exact Mass570.10
IUPAC Name2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(F)CC2CSCC(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIInChI=1S/C24H25ClF2N4O4S2/c1-2-35-24(34)20-18(10-31-9-14(27)7-15(31)11-36-12-19(32)33)29-22(23-28-5-6-37-23)30-21(20)16-4-3-13(26)8-17(16)25/h3-6,8,14-15,21H,2,7,9-12H2,1H3,(H,29,30)(H,32,33)
InChIKeyQMNVMQYTZZPDMX-UHFFFAOYSA-N
XLogP4.07
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.07
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid with MolForge

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Related Compounds

2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methoxy]acetic acid
CID 134534032
2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]methyl-methylamino]acetic acid;2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic 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-2-yl]methyl-methylamino]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid
CID 161228665
2-[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]acetic acid
CID 164839013
2-[[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid
CID 167666630
2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid
CID 139341650
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3,5-difluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,5-difluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167563299
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
1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 144585310
2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]methylsulfanyl]acetic acid;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]methoxy]acetic 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]methylsulfanyl]acetic acid
CID 159203671
ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(3-oxobutyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 163803755
3-[(2S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 118409419
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid (CID 164838995) is 2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid is CCOC(=O)C1=C(CN2CC(F)CC2CSCC(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.
What is the InChIKey of 2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid?
The InChIKey is QMNVMQYTZZPDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O4S2/c1-2-35-24(34)20-18(10-31-9-14(27)7-15(31)11-36-12-19(32)33)29-22(23-28-5-6-37-23)30-21(20)16-4-3-13(26)8-17(16)25/h3-6,8,14-15,21H,2,7,9-12H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid?
2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid has a molecular weight of 571.07 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoropyrrolidin-2-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 164838995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).