(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate

C21H14F3N3O3S — CID 167896675

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)c1csc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)14-5-3-4-13(8-14)9-18-26-16(12-31-18)20(29)30-11-15-10-19(28)27-7-2-1-6-17(27)25-15/h1-8,10,12H,9,11H2
InChIKeyZAZKBEXONMITEH-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.12
Rot. Bonds5

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 167896675) has the molecular formula C21H14F3N3O3S and a molecular weight of 445.42 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID167896675
Molecular FormulaC21H14F3N3O3S
Molecular Weight445.42 g/mol
Exact Mass445.07
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1cc(=O)n2ccccc2n1)c1csc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)14-5-3-4-13(8-14)9-18-26-16(12-31-18)20(29)30-11-15-10-19(28)27-7-2-1-6-17(27)25-15/h1-8,10,12H,9,11H2
InChIKeyZAZKBEXONMITEH-UHFFFAOYSA-N
XLogP4.12
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl thiophene-3-carboxylate
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(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2-phenylethyl)benzoate
CID 18203378
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-acetylthiophene-2-carboxylate
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CID 42933128
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55405103
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 42897218
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
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(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethylthiadiazole-5-carboxylate
CID 42895383
(3-aminopiperidin-1-yl)-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]methanone
CID 138050782
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Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate (CID 167896675) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate is O=C(OCc1cc(=O)n2ccccc2n1)c1csc(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZAZKBEXONMITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3S/c22-21(23,24)14-5-3-4-13(8-14)9-18-26-16(12-31-18)20(29)30-11-15-10-19(28)27-7-2-1-6-17(27)25-15/h1-8,10,12H,9,11H2.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 445.42 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 167896675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).