2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H17F5N2O4 — CID 7097653

IUPAC2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H17F5N2O4/c1-3-27-11-6-4-10(5-7-11)13-12(9(2)23-15(26)24-13)14(25)28-8-16(18,19)17(20,21)22/h4-7,13H,3,8H2,1-2H3,(H2,23,24,26)/t13-/m0/s1
InChIKeyGCKVCCCQEVFIII-ZDUSSCGKSA-N
MW408.32 g/mol
LogP3.45
Rot. Bonds6

About 2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7097653) has the molecular formula C17H17F5N2O4 and a molecular weight of 408.32 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7097653
Molecular FormulaC17H17F5N2O4
Molecular Weight408.32 g/mol
Exact Mass408.11
IUPAC Name2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H17F5N2O4/c1-3-27-11-6-4-10(5-7-11)13-12(9(2)23-15(26)24-13)14(25)28-8-16(18,19)17(20,21)22/h4-7,13H,3,8H2,1-2H3,(H2,23,24,26)/t13-/m0/s1
InChIKeyGCKVCCCQEVFIII-ZDUSSCGKSA-N
XLogP3.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (4R)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 746979
2,2,3,3,3-pentafluoropropyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099451
ethyl 4-[4-(2-hydroxyethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23928066
ethyl (4R)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1102738
butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073454
cyclohexyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099403
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
[(2R)-oxolan-2-yl]methyl (4R)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1267428
2,2,2-trifluoroethyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1042375
1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3098412
[(1S,2R)-2-methylcyclopentyl] (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6966983
2-methoxyethyl 4-[4-[4-[4-[5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]butoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235523

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7097653) is 2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GCKVCCCQEVFIII-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17F5N2O4/c1-3-27-11-6-4-10(5-7-11)13-12(9(2)23-15(26)24-13)14(25)28-8-16(18,19)17(20,21)22/h4-7,13H,3,8H2,1-2H3,(H2,23,24,26)/t13-/m0/s1.
What are the key properties of 2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 408.32 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7097653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).