6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate

C15H19F3N2O4 — CID 166946497

IUPAC6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCn1c(=O)[nH]cc(C(F)(F)F)c1=O
InChIInChI=1S/C15H19F3N2O4/c1-10(2)13(22)24-8-6-4-3-5-7-20-12(21)11(15(16,17)18)9-19-14(20)23/h9H,1,3-8H2,2H3,(H,19,23)
InChIKeyBLVRJSXWARTKHO-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.24
Rot. Bonds8

About 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate

6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate (PubChem CID 166946497) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate
PubChem CID166946497
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Name6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCn1c(=O)[nH]cc(C(F)(F)F)c1=O
InChIInChI=1S/C15H19F3N2O4/c1-10(2)13(22)24-8-6-4-3-5-7-20-12(21)11(15(16,17)18)9-19-14(20)23/h9H,1,3-8H2,2H3,(H,19,23)
InChIKeyBLVRJSXWARTKHO-UHFFFAOYSA-N
XLogP2.24
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate (CID 166946497) is 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCn1c(=O)[nH]cc(C(F)(F)F)c1=O.
What is the InChIKey of 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate?
The InChIKey is BLVRJSXWARTKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-10(2)13(22)24-8-6-4-3-5-7-20-12(21)11(15(16,17)18)9-19-14(20)23/h9H,1,3-8H2,2H3,(H,19,23).
What are the key properties of 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate?
6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate has a molecular weight of 348.32 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 166946497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).