(2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid

C14H17FN4O6 — CID 165018095

IUPAC(2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid
SMILESCCN1C(=O)N(O[C@@H](F)C(=O)O)C=C(C)[C@H]1C(=O)NCc1ncco1
InChIInChI=1S/C14H17FN4O6/c1-3-18-10(12(20)17-6-9-16-4-5-24-9)8(2)7-19(14(18)23)25-11(15)13(21)22/h4-5,7,10-11H,3,6H2,1-2H3,(H,17,20)(H,21,22)/t10-,11+/m0/s1
InChIKeyKSYPSHHEORGLNR-WDEREUQCSA-N
MW356.31 g/mol
LogP0.63
Rot. Bonds7

About (2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid

(2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid (PubChem CID 165018095) has the molecular formula C14H17FN4O6 and a molecular weight of 356.31 g/mol. Its IUPAC name is (2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid
PubChem CID165018095
Molecular FormulaC14H17FN4O6
Molecular Weight356.31 g/mol
Exact Mass356.11
IUPAC Name(2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid
SMILESCCN1C(=O)N(O[C@@H](F)C(=O)O)C=C(C)[C@H]1C(=O)NCc1ncco1
InChIInChI=1S/C14H17FN4O6/c1-3-18-10(12(20)17-6-9-16-4-5-24-9)8(2)7-19(14(18)23)25-11(15)13(21)22/h4-5,7,10-11H,3,6H2,1-2H3,(H,17,20)(H,21,22)/t10-,11+/m0/s1
InChIKeyKSYPSHHEORGLNR-WDEREUQCSA-N
XLogP0.63
TPSA125.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid?
The IUPAC name of (2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid (CID 165018095) is (2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid?
The canonical SMILES for (2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid is CCN1C(=O)N(O[C@@H](F)C(=O)O)C=C(C)[C@H]1C(=O)NCc1ncco1.
What is the InChIKey of (2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid?
The InChIKey is KSYPSHHEORGLNR-WDEREUQCSA-N. The full InChI is InChI=1S/C14H17FN4O6/c1-3-18-10(12(20)17-6-9-16-4-5-24-9)8(2)7-19(14(18)23)25-11(15)13(21)22/h4-5,7,10-11H,3,6H2,1-2H3,(H,17,20)(H,21,22)/t10-,11+/m0/s1.
What are the key properties of (2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid?
(2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid has a molecular weight of 356.31 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-3-ethyl-5-methyl-4-(1,3-oxazol-2-ylmethylcarbamoyl)-2-oxo-4H-pyrimidin-1-yl]oxy]-2-fluoroacetic acid is sourced from PubChem (CID 165018095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).