2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile

C15H10ClF3N4O3 — CID 20657539

IUPAC2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(/C=N/OCC#N)c2)c1=O
InChIInChI=1S/C15H10ClF3N4O3/c1-22-12(15(17,18)19)7-13(24)23(14(22)25)10-2-3-11(16)9(6-10)8-21-26-5-4-20/h2-3,6-8H,5H2,1H3/b21-8+
InChIKeyQLCXIJKOBOKWCT-ODCIPOBUSA-N
MW386.72 g/mol
LogP2.08
Rot. Bonds4

About 2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile

2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile (PubChem CID 20657539) has the molecular formula C15H10ClF3N4O3 and a molecular weight of 386.72 g/mol. Its IUPAC name is 2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile.

Molecular Properties

Compound Name2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile
PubChem CID20657539
Molecular FormulaC15H10ClF3N4O3
Molecular Weight386.72 g/mol
Exact Mass386.04
IUPAC Name2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(/C=N/OCC#N)c2)c1=O
InChIInChI=1S/C15H10ClF3N4O3/c1-22-12(15(17,18)19)7-13(24)23(14(22)25)10-2-3-11(16)9(6-10)8-21-26-5-4-20/h2-3,6-8H,5H2,1H3/b21-8+
InChIKeyQLCXIJKOBOKWCT-ODCIPOBUSA-N
XLogP2.08
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.72
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile?
The IUPAC name of 2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile (CID 20657539) is 2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile.
What is the SMILES notation for 2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile?
The canonical SMILES for 2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(/C=N/OCC#N)c2)c1=O.
What is the InChIKey of 2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile?
The InChIKey is QLCXIJKOBOKWCT-ODCIPOBUSA-N. The full InChI is InChI=1S/C15H10ClF3N4O3/c1-22-12(15(17,18)19)7-13(24)23(14(22)25)10-2-3-11(16)9(6-10)8-21-26-5-4-20/h2-3,6-8H,5H2,1H3/b21-8+.
What are the key properties of 2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile?
2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile has a molecular weight of 386.72 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxyacetonitrile is sourced from PubChem (CID 20657539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).