ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate

C13H11F3N4O3S — CID 10269876

IUPACethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1scnc1C(F)(F)F
InChIInChI=1S/C13H11F3N4O3S/c1-3-23-12(22)20-8(7(4-17)6(2)19-11(20)21)9-10(13(14,15)16)18-5-24-9/h5,8H,3H2,1-2H3,(H,19,21)
InChIKeyONSFMJZZZAKLOM-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.18
Rot. Bonds2

About ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate

ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate (PubChem CID 10269876) has the molecular formula C13H11F3N4O3S and a molecular weight of 360.32 g/mol. Its IUPAC name is ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate
PubChem CID10269876
Molecular FormulaC13H11F3N4O3S
Molecular Weight360.32 g/mol
Exact Mass360.05
IUPAC Nameethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate
SMILESCCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1scnc1C(F)(F)F
InChIInChI=1S/C13H11F3N4O3S/c1-3-23-12(22)20-8(7(4-17)6(2)19-11(20)21)9-10(13(14,15)16)18-5-24-9/h5,8H,3H2,1-2H3,(H,19,21)
InChIKeyONSFMJZZZAKLOM-UHFFFAOYSA-N
XLogP3.18
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate (CID 10269876) is ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate is CCOC(=O)N1C(=O)NC(C)=C(C#N)C1c1scnc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate?
The InChIKey is ONSFMJZZZAKLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3S/c1-3-23-12(22)20-8(7(4-17)6(2)19-11(20)21)9-10(13(14,15)16)18-5-24-9/h5,8H,3H2,1-2H3,(H,19,21).
What are the key properties of ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate?
ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate has a molecular weight of 360.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-methyl-2-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,4-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 10269876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).