lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide

C46H61BrF2LiN9O7 — CID 158733722

IUPAClithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Br)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.CON(C)C(=O)c1ccc(F)cc1.[CH2-]CCC.[Li+]
InChIInChI=1S/C20H23FN4O3.C13H19BrN4O2.C9H10FNO2.C4H9.Li/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14;1-13(2,3)20-12(19)18-6-4-17(5-7-18)11-15-8-10(14)9-16-11;1-11(13-2)9(12)7-3-5-8(10)6-4-7;1-3-4-2;/h4-7,12-13H,8-11H2,1-3H3;8-9H,4-7H2,1-3H3;3-6H,1-2H3;1,3-4H2,2H3;/q;;;-1;+1
InChIKeyWZZXJALQWAQVLA-UHFFFAOYSA-N
MW976.89 g/mol
LogP5.28
Rot. Bonds7

About lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide

lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide (PubChem CID 158733722) has the molecular formula C46H61BrF2LiN9O7 and a molecular weight of 976.89 g/mol. Its IUPAC name is lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide.

Molecular Properties

Compound Namelithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide
PubChem CID158733722
Molecular FormulaC46H61BrF2LiN9O7
Molecular Weight976.89 g/mol
Exact Mass975.40
IUPAC Namelithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(Br)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.CON(C)C(=O)c1ccc(F)cc1.[CH2-]CCC.[Li+]
InChIInChI=1S/C20H23FN4O3.C13H19BrN4O2.C9H10FNO2.C4H9.Li/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14;1-13(2,3)20-12(19)18-6-4-17(5-7-18)11-15-8-10(14)9-16-11;1-11(13-2)9(12)7-3-5-8(10)6-4-7;1-3-4-2;/h4-7,12-13H,8-11H2,1-3H3;8-9H,4-7H2,1-3H3;3-6H,1-2H3;1,3-4H2,2H3;/q;;;-1;+1
InChIKeyWZZXJALQWAQVLA-UHFFFAOYSA-N
XLogP5.28
TPSA163.73 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.89
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide 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
Tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 69985244
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
Tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;5-(2-phenylpropan-2-yl)-2-piperidin-1-ylpyrimidine;toluene;trimethylalumane
CID 158059736
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;ethane;oxolane
CID 158736836
tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane
CID 158746881
Tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride
CID 159401632
[4-Amino-2-(piperidin-4-ylamino)pyrimidin-5-yl]-(2-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(2-fluorobenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 160050345
Tert-butyl 4-(5-benzoylpyrimidin-2-yl)piperazine-1-carboxylate;methane;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride
CID 160641068
5-bromo-N-[(3,4-difluorophenyl)methyl]-N-ethyl-6-piperazin-1-ylpyridine-3-carboxamide;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 161064358

Frequently Asked Questions

What is the IUPAC name of lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide?
The IUPAC name of lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide (CID 158733722) is lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide.
What is the SMILES notation for lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide?
The canonical SMILES for lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide is CC(C)(C)OC(=O)N1CCN(c2ncc(Br)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.CON(C)C(=O)c1ccc(F)cc1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide?
The InChIKey is WZZXJALQWAQVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3.C13H19BrN4O2.C9H10FNO2.C4H9.Li/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14;1-13(2,3)20-12(19)18-6-4-17(5-7-18)11-15-8-10(14)9-16-11;1-11(13-2)9(12)7-3-5-8(10)6-4-7;1-3-4-2;/h4-7,12-13H,8-11H2,1-3H3;8-9H,4-7H2,1-3H3;3-6H,1-2H3;1,3-4H2,2H3;/q;;;-1;+1.
What are the key properties of lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide?
lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide has a molecular weight of 976.89 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;4-fluoro-N-methoxy-N-methylbenzamide is sourced from PubChem (CID 158733722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).