2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine

C12H9ClF6N6O4Pd — CID 161032919

IUPAC2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine
SMILESNc1cncnc1OCC(F)(F)F.O=[N+]([O-])c1cnc(Cl)nc1OCC(F)(F)F.[Pd]
InChIInChI=1S/C6H3ClF3N3O3.C6H6F3N3O.Pd/c7-5-11-1-3(13(14)15)4(12-5)16-2-6(8,9)10;7-6(8,9)2-13-5-4(10)1-11-3-12-5;/h1H,2H2;1,3H,2,10H2;
InChIKeyTZWAPUXWDFWTSN-UHFFFAOYSA-N
MW557.10 g/mol
LogP2.98
Rot. Bonds5

About 2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine

2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine (PubChem CID 161032919) has the molecular formula C12H9ClF6N6O4Pd and a molecular weight of 557.10 g/mol. Its IUPAC name is 2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine.

Molecular Properties

Compound Name2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine
PubChem CID161032919
Molecular FormulaC12H9ClF6N6O4Pd
Molecular Weight557.10 g/mol
Exact Mass555.93
IUPAC Name2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine
SMILESNc1cncnc1OCC(F)(F)F.O=[N+]([O-])c1cnc(Cl)nc1OCC(F)(F)F.[Pd]
InChIInChI=1S/C6H3ClF3N3O3.C6H6F3N3O.Pd/c7-5-11-1-3(13(14)15)4(12-5)16-2-6(8,9)10;7-6(8,9)2-13-5-4(10)1-11-3-12-5;/h1H,2H2;1,3H,2,10H2;
InChIKeyTZWAPUXWDFWTSN-UHFFFAOYSA-N
XLogP2.98
TPSA139.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.10
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine?
The IUPAC name of 2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine (CID 161032919) is 2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine.
What is the SMILES notation for 2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine?
The canonical SMILES for 2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine is Nc1cncnc1OCC(F)(F)F.O=[N+]([O-])c1cnc(Cl)nc1OCC(F)(F)F.[Pd].
What is the InChIKey of 2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine?
The InChIKey is TZWAPUXWDFWTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF3N3O3.C6H6F3N3O.Pd/c7-5-11-1-3(13(14)15)4(12-5)16-2-6(8,9)10;7-6(8,9)2-13-5-4(10)1-11-3-12-5;/h1H,2H2;1,3H,2,10H2;.
What are the key properties of 2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine?
2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine has a molecular weight of 557.10 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-4-(2,2,2-trifluoroethoxy)pyrimidine;palladium;4-(2,2,2-trifluoroethoxy)pyrimidin-5-amine is sourced from PubChem (CID 161032919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).