2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde

C17H12F3N5O5 — CID 155186390

IUPAC2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cccc(Oc3cncnc3OCC=O)n2)c1=O
InChIInChI=1S/C17H12F3N5O5/c1-24-11(17(18,19)20)7-14(27)25(16(24)28)12-3-2-4-13(23-12)30-10-8-21-9-22-15(10)29-6-5-26/h2-5,7-9H,6H2,1H3
InChIKeySVLYQIUGSDZTAM-UHFFFAOYSA-N
MW423.31 g/mol
LogP1.11
Rot. Bonds6

About 2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde

2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde (PubChem CID 155186390) has the molecular formula C17H12F3N5O5 and a molecular weight of 423.31 g/mol. Its IUPAC name is 2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde
PubChem CID155186390
Molecular FormulaC17H12F3N5O5
Molecular Weight423.31 g/mol
Exact Mass423.08
IUPAC Name2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cccc(Oc3cncnc3OCC=O)n2)c1=O
InChIInChI=1S/C17H12F3N5O5/c1-24-11(17(18,19)20)7-14(27)25(16(24)28)12-3-2-4-13(23-12)30-10-8-21-9-22-15(10)29-6-5-26/h2-5,7-9H,6H2,1H3
InChIKeySVLYQIUGSDZTAM-UHFFFAOYSA-N
XLogP1.11
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde?
The IUPAC name of 2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde (CID 155186390) is 2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde.
What is the SMILES notation for 2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde?
The canonical SMILES for 2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde is Cn1c(C(F)(F)F)cc(=O)n(-c2cccc(Oc3cncnc3OCC=O)n2)c1=O.
What is the InChIKey of 2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde?
The InChIKey is SVLYQIUGSDZTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O5/c1-24-11(17(18,19)20)7-14(27)25(16(24)28)12-3-2-4-13(23-12)30-10-8-21-9-22-15(10)29-6-5-26/h2-5,7-9H,6H2,1H3.
What are the key properties of 2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde?
2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde has a molecular weight of 423.31 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]pyrimidin-4-yl]oxyacetaldehyde is sourced from PubChem (CID 155186390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).