2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid

C18H22F2N4O5S — CID 139303175

IUPAC2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid
SMILESCCOC(=O)C1=C(CN2CCC(OCC(=O)O)C(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C18H22F2N4O5S/c1-2-28-17(27)11-7-22-15(16-21-4-6-30-16)23-12(11)8-24-5-3-13(18(19,20)10-24)29-9-14(25)26/h4,6,13H,2-3,5,7-10H2,1H3,(H,22,23)(H,25,26)
InChIKeyUPNVHOMXZUBYFG-UHFFFAOYSA-N
MW444.46 g/mol
LogP1.12
Rot. Bonds8

About 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid

2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid (PubChem CID 139303175) has the molecular formula C18H22F2N4O5S and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid
PubChem CID139303175
Molecular FormulaC18H22F2N4O5S
Molecular Weight444.46 g/mol
Exact Mass444.13
IUPAC Name2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid
SMILESCCOC(=O)C1=C(CN2CCC(OCC(=O)O)C(F)(F)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C18H22F2N4O5S/c1-2-28-17(27)11-7-22-15(16-21-4-6-30-16)23-12(11)8-24-5-3-13(18(19,20)10-24)29-9-14(25)26/h4,6,13H,2-3,5,7-10H2,1H3,(H,22,23)(H,25,26)
InChIKeyUPNVHOMXZUBYFG-UHFFFAOYSA-N
XLogP1.12
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid with MolForge

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Related Compounds

1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid
CID 123626015
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid
CID 139302831
Ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139302843
2-[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3,5,5-tetrafluoropiperidin-4-yl]oxyacetic acid
CID 139302847
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid
CID 139302905
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]methoxy]acetic acid
CID 139303204
Ethyl 6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350473
Ethyl 6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350477
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]methyl-methylamino]acetic acid
CID 142350496
Ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350522
Methyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350760
(2S)-1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid
CID 144585305

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid (CID 139303175) is 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid is CCOC(=O)C1=C(CN2CCC(OCC(=O)O)C(F)(F)C2)NC(c2nccs2)=NC1.
What is the InChIKey of 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid?
The InChIKey is UPNVHOMXZUBYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O5S/c1-2-28-17(27)11-7-22-15(16-21-4-6-30-16)23-12(11)8-24-5-3-13(18(19,20)10-24)29-9-14(25)26/h4,6,13H,2-3,5,7-10H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid?
2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid has a molecular weight of 444.46 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 139303175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).