tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane

C48H64AlN7O3 — CID 158059736

IUPACtert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1.CC(C)(c1ccccc1)c1cnc(N2CCCCC2)nc1.C[Al](C)C.Cc1ccccc1
InChIInChI=1S/C20H24N4O3.C18H23N3.C7H8.3CH3.Al/c1-20(2,3)27-19(26)24-11-9-23(10-12-24)18-21-13-16(14-22-18)17(25)15-7-5-4-6-8-15;1-18(2,15-9-5-3-6-10-15)16-13-19-17(20-14-16)21-11-7-4-8-12-21;1-7-5-3-2-4-6-7;;;;/h4-8,13-14H,9-12H2,1-3H3;3,5-6,9-10,13-14H,4,7-8,11-12H2,1-2H3;2-6H,1H3;3*1H3;
InChIKeyBREYJSFGJRVJLW-UHFFFAOYSA-N
MW814.07 g/mol
LogP9.92
Rot. Bonds6

About tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane

tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane (PubChem CID 158059736) has the molecular formula C48H64AlN7O3 and a molecular weight of 814.07 g/mol. Its IUPAC name is tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane.

Molecular Properties

Compound Nametert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane
PubChem CID158059736
Molecular FormulaC48H64AlN7O3
Molecular Weight814.07 g/mol
Exact Mass813.49
IUPAC Nametert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1.CC(C)(c1ccccc1)c1cnc(N2CCCCC2)nc1.C[Al](C)C.Cc1ccccc1
InChIInChI=1S/C20H24N4O3.C18H23N3.C7H8.3CH3.Al/c1-20(2,3)27-19(26)24-11-9-23(10-12-24)18-21-13-16(14-22-18)17(25)15-7-5-4-6-8-15;1-18(2,15-9-5-3-6-10-15)16-13-19-17(20-14-16)21-11-7-4-8-12-21;1-7-5-3-2-4-6-7;;;;/h4-8,13-14H,9-12H2,1-3H3;3,5-6,9-10,13-14H,4,7-8,11-12H2,1-2H3;2-6H,1H3;3*1H3;
InChIKeyBREYJSFGJRVJLW-UHFFFAOYSA-N
XLogP9.92
TPSA104.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.07
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(5-(4-fluorobenzoyl)pyrimidin-2-yl)piperazine-1-carboxylate
CID 118023371
Butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 163282231
2-Tert-butyl-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 169771528
tert-Butyl 4-{[(5-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}pyrimidin-2-yl)oxy]-methyl}piperidine-1-carboxylate
CID 25103602
Tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate
CID 118022456
Tert-butyl 4-[5-benzoyl-4-[[5-(2-phenylpropan-2-yl)-2-piperazin-1-ylpyrimidin-1-ium-1-yl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 123906945
Tert-butyl 4-[cyclopropyl-[2-[4-(2-phenylacetyl)phenyl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 147889918
Tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155795254
Tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride
CID 157249731
Tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-[methoxy(methyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate;methane;oxolane
CID 157610583
5-(1-Phenylethenyl)-2-piperidin-1-ylpyrimidine;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 157635589
Tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 158505508

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane?
The IUPAC name of tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane (CID 158059736) is tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane.
What is the SMILES notation for tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane?
The canonical SMILES for tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane is CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccccc3)cn2)CC1.CC(C)(c1ccccc1)c1cnc(N2CCCCC2)nc1.C[Al](C)C.Cc1ccccc1.
What is the InChIKey of tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane?
The InChIKey is BREYJSFGJRVJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.C18H23N3.C7H8.3CH3.Al/c1-20(2,3)27-19(26)24-11-9-23(10-12-24)18-21-13-16(14-22-18)17(25)15-7-5-4-6-8-15;1-18(2,15-9-5-3-6-10-15)16-13-19-17(20-14-16)21-11-7-4-8-12-21;1-7-5-3-2-4-6-7;;;;/h4-8,13-14H,9-12H2,1-3H3;3,5-6,9-10,13-14H,4,7-8,11-12H2,1-2H3;2-6H,1H3;3*1H3;.
What are the key properties of tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane?
tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane has a molecular weight of 814.07 g/mol, XLogP of 9.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane is sourced from PubChem (CID 158059736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).