4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid

C20H18F3N3O3S — CID 130182762

IUPAC4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1ccc(-c2cc(=O)n(Cc3csc(C(=O)O)n3)c(CCCC(F)(F)F)n2)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-12-4-6-13(7-5-12)15-9-17(27)26(10-14-11-30-18(24-14)19(28)29)16(25-15)3-2-8-20(21,22)23/h4-7,9,11H,2-3,8,10H2,1H3,(H,28,29)
InChIKeyOPUHUHBDQMNSRZ-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.31
Rot. Bonds7

About 4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid

4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 130182762) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID130182762
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCc1ccc(-c2cc(=O)n(Cc3csc(C(=O)O)n3)c(CCCC(F)(F)F)n2)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-12-4-6-13(7-5-12)15-9-17(27)26(10-14-11-30-18(24-14)19(28)29)16(25-15)3-2-8-20(21,22)23/h4-7,9,11H,2-3,8,10H2,1H3,(H,28,29)
InChIKeyOPUHUHBDQMNSRZ-UHFFFAOYSA-N
XLogP4.31
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid (CID 130182762) is 4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid is Cc1ccc(-c2cc(=O)n(Cc3csc(C(=O)O)n3)c(CCCC(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is OPUHUHBDQMNSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-12-4-6-13(7-5-12)15-9-17(27)26(10-14-11-30-18(24-14)19(28)29)16(25-15)3-2-8-20(21,22)23/h4-7,9,11H,2-3,8,10H2,1H3,(H,28,29).
What are the key properties of 4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 437.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylphenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 130182762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).