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

C19H24F2N4O4S — CID 155028601

IUPAC3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CC2C(C)CC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C19H24F2N4O4S/c1-3-29-18(28)12-8-23-16(17-22-4-5-30-17)24-13(12)9-25-10-19(20,21)7-14(25)11(2)6-15(26)27/h4-5,11,14H,3,6-10H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyUTXNCTITEHXXCQ-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.13
Rot. Bonds8

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

3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid (PubChem CID 155028601) has the molecular formula C19H24F2N4O4S and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid
PubChem CID155028601
Molecular FormulaC19H24F2N4O4S
Molecular Weight442.49 g/mol
Exact Mass442.15
IUPAC Name3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(F)CC2C(C)CC(=O)O)NC(c2nccs2)=NC1
InChIInChI=1S/C19H24F2N4O4S/c1-3-29-18(28)12-8-23-16(17-22-4-5-30-17)24-13(12)9-25-10-19(20,21)7-14(25)11(2)6-15(26)27/h4-5,11,14H,3,6-10H2,1-2H3,(H,23,24)(H,26,27)
InChIKeyUTXNCTITEHXXCQ-UHFFFAOYSA-N
XLogP2.13
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid?
The IUPAC name of 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid (CID 155028601) is 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid is CCOC(=O)C1=C(CN2CC(F)(F)CC2C(C)CC(=O)O)NC(c2nccs2)=NC1.
What is the InChIKey of 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid?
The InChIKey is UTXNCTITEHXXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O4S/c1-3-29-18(28)12-8-23-16(17-22-4-5-30-17)24-13(12)9-25-10-19(20,21)7-14(25)11(2)6-15(26)27/h4-5,11,14H,3,6-10H2,1-2H3,(H,23,24)(H,26,27).
What are the key properties of 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid?
3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid has a molecular weight of 442.49 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 155028601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).