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

C9H8ClF3N2O2 — CID 155243090

IUPAC3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride
SMILESCc1nc(C(F)(F)F)c(CCC(=O)Cl)c(=O)[nH]1
InChIInChI=1S/C9H8ClF3N2O2/c1-4-14-7(9(11,12)13)5(8(17)15-4)2-3-6(10)16/h2-3H2,1H3,(H,14,15,17)
InChIKeyVDBNGQRTMXGCJY-UHFFFAOYSA-N
MW268.62 g/mol
LogP1.80
Rot. Bonds3

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

3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride (PubChem CID 155243090) has the molecular formula C9H8ClF3N2O2 and a molecular weight of 268.62 g/mol. Its IUPAC name is 3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride.

Molecular Properties

Compound Name3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride
PubChem CID155243090
Molecular FormulaC9H8ClF3N2O2
Molecular Weight268.62 g/mol
Exact Mass268.02
IUPAC Name3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride
SMILESCc1nc(C(F)(F)F)c(CCC(=O)Cl)c(=O)[nH]1
InChIInChI=1S/C9H8ClF3N2O2/c1-4-14-7(9(11,12)13)5(8(17)15-4)2-3-6(10)16/h2-3H2,1H3,(H,14,15,17)
InChIKeyVDBNGQRTMXGCJY-UHFFFAOYSA-N
XLogP1.80
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.62
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride?
The IUPAC name of 3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride (CID 155243090) is 3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride.
What is the SMILES notation for 3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride?
The canonical SMILES for 3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride is Cc1nc(C(F)(F)F)c(CCC(=O)Cl)c(=O)[nH]1.
What is the InChIKey of 3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride?
The InChIKey is VDBNGQRTMXGCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O2/c1-4-14-7(9(11,12)13)5(8(17)15-4)2-3-6(10)16/h2-3H2,1H3,(H,14,15,17).
What are the key properties of 3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride?
3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride has a molecular weight of 268.62 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]propanoyl chloride is sourced from PubChem (CID 155243090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).