5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde

C14H13F3N2O3 — CID 162576297

IUPAC5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde
SMILESCc1ccc(N2C(=O)C=C(C(F)(F)F)N(C)C2O)cc1C=O
InChIInChI=1S/C14H13F3N2O3/c1-8-3-4-10(5-9(8)7-20)19-12(21)6-11(14(15,16)17)18(2)13(19)22/h3-7,13,22H,1-2H3
InChIKeyVKVMIMZDFQLQRJ-UHFFFAOYSA-N
MW314.26 g/mol
LogP1.81
Rot. Bonds2

About 5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde

5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde (PubChem CID 162576297) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde
PubChem CID162576297
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde
SMILESCc1ccc(N2C(=O)C=C(C(F)(F)F)N(C)C2O)cc1C=O
InChIInChI=1S/C14H13F3N2O3/c1-8-3-4-10(5-9(8)7-20)19-12(21)6-11(14(15,16)17)18(2)13(19)22/h3-7,13,22H,1-2H3
InChIKeyVKVMIMZDFQLQRJ-UHFFFAOYSA-N
XLogP1.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde?
The IUPAC name of 5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde (CID 162576297) is 5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde.
What is the SMILES notation for 5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde?
The canonical SMILES for 5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde is Cc1ccc(N2C(=O)C=C(C(F)(F)F)N(C)C2O)cc1C=O.
What is the InChIKey of 5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde?
The InChIKey is VKVMIMZDFQLQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-8-3-4-10(5-9(8)7-20)19-12(21)6-11(14(15,16)17)18(2)13(19)22/h3-7,13,22H,1-2H3.
What are the key properties of 5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde?
5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde has a molecular weight of 314.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-methyl-6-oxo-4-(trifluoromethyl)-2H-pyrimidin-1-yl]-2-methylbenzaldehyde is sourced from PubChem (CID 162576297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).