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

C20H27F2N5O4S — CID 142350496

IUPAC2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]methyl-methylamino]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CCC2CN(C)CC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C20H27F2N5O4S/c1-3-31-19(30)14-8-24-17(18-23-6-7-32-18)25-15(14)10-27-12-20(21,22)5-4-13(27)9-26(2)11-16(28)29/h6-7,13H,3-5,8-12H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyCVXYTIQYHIRNRQ-UHFFFAOYSA-N
MW471.53 g/mol
LogP1.43
Rot. Bonds9

About 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

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 (PubChem CID 142350496) has the molecular formula C20H27F2N5O4S and a molecular weight of 471.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]methyl-methylamino]acetic acid
PubChem CID142350496
Molecular FormulaC20H27F2N5O4S
Molecular Weight471.53 g/mol
Exact Mass471.18
IUPAC Name2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]methyl-methylamino]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CCC2CN(C)CC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C20H27F2N5O4S/c1-3-31-19(30)14-8-24-17(18-23-6-7-32-18)25-15(14)10-27-12-20(21,22)5-4-13(27)9-26(2)11-16(28)29/h6-7,13H,3-5,8-12H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyCVXYTIQYHIRNRQ-UHFFFAOYSA-N
XLogP1.43
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 51.43
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]-5,5-difluoropiperidin-2-yl]methyl-methylamino]acetic acid with MolForge

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Related Compounds

3-[4-[[(4S)-5-ethoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-3,3-difluoropropanoic acid
CID 118409703
1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid
CID 123626015
Methyl 6-[(2-fluoro-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 135243764
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]oxyacetic acid
CID 139303175
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
Ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350522

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]-5,5-difluoropiperidin-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CC(F)(F)CCC2CN(C)CC(=O)O)NC(c2nccs2)=NC1.
What is the InChIKey of 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?
The InChIKey is CVXYTIQYHIRNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O4S/c1-3-31-19(30)14-8-24-17(18-23-6-7-32-18)25-15(14)10-27-12-20(21,22)5-4-13(27)9-26(2)11-16(28)29/h6-7,13H,3-5,8-12H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 471.53 g/mol, XLogP of 1.43, 9 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]-5,5-difluoropiperidin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 142350496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).