ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate

C16H14F3N3O3 — CID 90815769

IUPACethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)N=C(C)C(C#N)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H14F3N3O3/c1-3-25-15(24)22-13(11(8-20)9(2)21-14(22)23)10-6-4-5-7-12(10)16(17,18)19/h4-7,11,13H,3H2,1-2H3
InChIKeyJKYNKBVVONMLKW-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.94
Rot. Bonds2

About ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate

ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate (PubChem CID 90815769) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate
PubChem CID90815769
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC Nameethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)N=C(C)C(C#N)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H14F3N3O3/c1-3-25-15(24)22-13(11(8-20)9(2)21-14(22)23)10-6-4-5-7-12(10)16(17,18)19/h4-7,11,13H,3H2,1-2H3
InChIKeyJKYNKBVVONMLKW-UHFFFAOYSA-N
XLogP3.94
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate (CID 90815769) is ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate is CCOC(=O)N1C(=O)N=C(C)C(C#N)C1c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate?
The InChIKey is JKYNKBVVONMLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c1-3-25-15(24)22-13(11(8-20)9(2)21-14(22)23)10-6-4-5-7-12(10)16(17,18)19/h4-7,11,13H,3H2,1-2H3.
What are the key properties of ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate?
ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate has a molecular weight of 353.30 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 90815769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).