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

C17H20F2N4O4S — CID 155028630

IUPAC2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CC2CC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C17H20F2N4O4S/c1-2-27-16(26)11-7-21-14(15-20-3-4-28-15)22-12(11)8-23-9-17(18,19)6-10(23)5-13(24)25/h3-4,10H,2,5-9H2,1H3,(H,21,22)(H,24,25)
InChIKeyXTLVVQKUDWTHOP-UHFFFAOYSA-N
MW414.43 g/mol
LogP1.49
Rot. Bonds7

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

2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]acetic acid (PubChem CID 155028630) has the molecular formula C17H20F2N4O4S and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]acetic acid
PubChem CID155028630
Molecular FormulaC17H20F2N4O4S
Molecular Weight414.43 g/mol
Exact Mass414.12
IUPAC Name2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CC2CC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C17H20F2N4O4S/c1-2-27-16(26)11-7-21-14(15-20-3-4-28-15)22-12(11)8-23-9-17(18,19)6-10(23)5-13(24)25/h3-4,10H,2,5-9H2,1H3,(H,21,22)(H,24,25)
InChIKeyXTLVVQKUDWTHOP-UHFFFAOYSA-N
XLogP1.49
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]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
Methyl 6-[(2-carbamoyl-4,4-difluoropyrrolidin-1-yl)methyl]-4-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123590447
1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidine-2-carboxylic acid
CID 123626015
(2S)-1-[[4-cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 124195781
1-[[4-Cyclopentyl-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 124198972
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
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-fluoropiperidin-4-yl]methylsulfanyl]acetic acid
CID 139302905
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

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]-4,4-difluoropyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]acetic acid (CID 155028630) is 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]acetic acid is CCOC(=O)C1=C(CN2CC(F)(F)CC2CC(=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]-4,4-difluoropyrrolidin-2-yl]acetic acid?
The InChIKey is XTLVVQKUDWTHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O4S/c1-2-27-16(26)11-7-21-14(15-20-3-4-28-15)22-12(11)8-23-9-17(18,19)6-10(23)5-13(24)25/h3-4,10H,2,5-9H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]acetic acid?
2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]acetic acid has a molecular weight of 414.43 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4,4-difluoropyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 155028630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).