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

C16H19FN4O4S — CID 142350437

IUPAC2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(CC(=O)O)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C16H19FN4O4S/c1-2-25-15(24)10-6-19-13(14-18-3-4-26-14)20-11(10)7-21-8-16(17,9-21)5-12(22)23/h3-4H,2,5-9H2,1H3,(H,19,20)(H,22,23)
InChIKeyBCWUSSUUMUPCSJ-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.81
Rot. Bonds7

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

2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid (PubChem CID 142350437) has the molecular formula C16H19FN4O4S and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid
PubChem CID142350437
Molecular FormulaC16H19FN4O4S
Molecular Weight382.42 g/mol
Exact Mass382.11
IUPAC Name2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid
SMILESCCOC(=O)C1=C(CN2CC(F)(CC(=O)O)C2)NC(c2nccs2)=NC1
InChIInChI=1S/C16H19FN4O4S/c1-2-25-15(24)10-6-19-13(14-18-3-4-26-14)20-11(10)7-21-8-16(17,9-21)5-12(22)23/h3-4H,2,5-9H2,1H3,(H,19,20)(H,22,23)
InChIKeyBCWUSSUUMUPCSJ-UHFFFAOYSA-N
XLogP0.81
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-fluoroazetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid (CID 142350437) is 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-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]-3-fluoroazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid is CCOC(=O)C1=C(CN2CC(F)(CC(=O)O)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-fluoroazetidin-3-yl]acetic acid?
The InChIKey is BCWUSSUUMUPCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O4S/c1-2-25-15(24)10-6-19-13(14-18-3-4-26-14)20-11(10)7-21-8-16(17,9-21)5-12(22)23/h3-4H,2,5-9H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid?
2-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid has a molecular weight of 382.42 g/mol, XLogP of 0.81, 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]-3-fluoroazetidin-3-yl]acetic acid is sourced from PubChem (CID 142350437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).