ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane)

C100H90BClN6O6P4Pd — CID 157199022

IUPACethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane)
SMILESCC1(C)OB(c2ccncc2)OC1(C)C.CCOC(=O)c1cc(Cl)ncn1.O=C(O)c1cc(-c2ccncc2)ncn1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C11H16BNO2.C10H7N3O2.C7H7ClN2O2.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;14-10(15)9-5-8(12-6-13-9)7-1-3-11-4-2-7;1-2-12-7(11)5-3-6(8)10-4-9-5;/h4*1-15H;5-8H,1-4H3;1-6H,(H,14,15);3-4H,2H2,1H3;
InChIKeyAQOUUMGOPHTOPD-UHFFFAOYSA-N
MW1748.44 g/mol
LogP17.70
Rot. Bonds17

About ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane)

ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane) (PubChem CID 157199022) has the molecular formula C100H90BClN6O6P4Pd and a molecular weight of 1748.44 g/mol. Its IUPAC name is ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane).

Molecular Properties

Compound Nameethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane)
PubChem CID157199022
Molecular FormulaC100H90BClN6O6P4Pd
Molecular Weight1748.44 g/mol
Exact Mass1746.47
IUPAC Nameethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane)
SMILESCC1(C)OB(c2ccncc2)OC1(C)C.CCOC(=O)c1cc(Cl)ncn1.O=C(O)c1cc(-c2ccncc2)ncn1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C11H16BNO2.C10H7N3O2.C7H7ClN2O2.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;14-10(15)9-5-8(12-6-13-9)7-1-3-11-4-2-7;1-2-12-7(11)5-3-6(8)10-4-9-5;/h4*1-15H;5-8H,1-4H3;1-6H,(H,14,15);3-4H,2H2,1H3;
InChIKeyAQOUUMGOPHTOPD-UHFFFAOYSA-N
XLogP17.70
TPSA159.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.44
LogP ≤ 517.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

1-[5-(4-Chlorophenyl)-2-pyridinyl]-2-pyrimidin-5-ylethanone;2-[5-(4-chlorophenyl)-2-pyridinyl]-1-pyrimidin-5-ylpropan-2-ol
CID 158356934
ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;(6-methyl-3-pyridinyl)boronic acid
CID 160786838
6-(6-Cyclopropyl-3-pyridinyl)pyrimidine-4-carboxylic acid;2-cyclopropyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methyl 6-chloropyrimidine-4-carboxylate
CID 160836681
ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid
CID 162048231
4-Chloro-6-(3-chlorophenyl)pyrimidine;(3-chlorophenyl)boronic acid;6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-2-phenylethanone;4,6-dichloropyrimidine;methyl 6-(3-chlorophenyl)pyrimidine-4-carboxylate
CID 164038531

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane)?
The IUPAC name of ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane) (CID 157199022) is ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane).
What is the SMILES notation for ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane)?
The canonical SMILES for ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane) is CC1(C)OB(c2ccncc2)OC1(C)C.CCOC(=O)c1cc(Cl)ncn1.O=C(O)c1cc(-c2ccncc2)ncn1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane)?
The InChIKey is AQOUUMGOPHTOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C11H16BNO2.C10H7N3O2.C7H7ClN2O2.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;14-10(15)9-5-8(12-6-13-9)7-1-3-11-4-2-7;1-2-12-7(11)5-3-6(8)10-4-9-5;/h4*1-15H;5-8H,1-4H3;1-6H,(H,14,15);3-4H,2H2,1H3;.
What are the key properties of ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane)?
ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane) has a molecular weight of 1748.44 g/mol, XLogP of 17.70, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157199022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).