2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C15H13F3N2O5 — CID 170921122

IUPAC2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2ccc3c(c2)OCO3)C1C(=O)OCC(F)(F)F
InChIInChI=1S/C15H13F3N2O5/c1-7-11(13(21)23-5-15(16,17)18)12(20-14(22)19-7)8-2-3-9-10(4-8)25-6-24-9/h2-4,11-12H,5-6H2,1H3,(H,20,22)
InChIKeyZFRDHSQLVARGPD-UHFFFAOYSA-N
MW358.27 g/mol
LogP2.36
Rot. Bonds3

About 2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170921122) has the molecular formula C15H13F3N2O5 and a molecular weight of 358.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170921122
Molecular FormulaC15H13F3N2O5
Molecular Weight358.27 g/mol
Exact Mass358.08
IUPAC Name2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=O)NC(c2ccc3c(c2)OCO3)C1C(=O)OCC(F)(F)F
InChIInChI=1S/C15H13F3N2O5/c1-7-11(13(21)23-5-15(16,17)18)12(20-14(22)19-7)8-2-3-9-10(4-8)25-6-24-9/h2-4,11-12H,5-6H2,1H3,(H,20,22)
InChIKeyZFRDHSQLVARGPD-UHFFFAOYSA-N
XLogP2.36
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexylmethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921371
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
cyclooctyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921400
1,3-benzodioxol-5-ylmethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921422
1,3-benzodioxol-5-ylmethyl 6-[4-(diethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170922116
ethyl (4S,5S,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 1042467
ethyl (4R,5R,6R)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7123477
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 6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 2921266
oxolan-2-ylmethyl 6-(6-bromo-1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921318
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
ethyl 4-(1,3-benzodioxol-5-yl)-2-sulfanylidene-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4259395

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170921122) is 2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CC1=NC(=O)NC(c2ccc3c(c2)OCO3)C1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZFRDHSQLVARGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O5/c1-7-11(13(21)23-5-15(16,17)18)12(20-14(22)19-7)8-2-3-9-10(4-8)25-6-24-9/h2-4,11-12H,5-6H2,1H3,(H,20,22).
What are the key properties of 2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 358.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170921122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).