2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H13F3N2O3 — CID 2855576

IUPAC2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(F)(F)F)C(c2ccccc2)NC(=O)N1
InChIInChI=1S/C14H13F3N2O3/c1-8-10(12(20)22-7-14(15,16)17)11(19-13(21)18-8)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H2,18,19,21)
InChIKeyDQYVHQPSMITGQO-UHFFFAOYSA-N
MW314.26 g/mol
LogP2.42
Rot. Bonds3

About 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855576) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855576
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(F)(F)F)C(c2ccccc2)NC(=O)N1
InChIInChI=1S/C14H13F3N2O3/c1-8-10(12(20)22-7-14(15,16)17)11(19-13(21)18-8)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H2,18,19,21)
InChIKeyDQYVHQPSMITGQO-UHFFFAOYSA-N
XLogP2.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855576) is 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(F)(F)F)C(c2ccccc2)NC(=O)N1.
What is the InChIKey of 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DQYVHQPSMITGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-8-10(12(20)22-7-14(15,16)17)11(19-13(21)18-8)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H2,18,19,21).
What are the key properties of 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 314.26 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).