potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate

C29H37Br2ClKN7O5 — CID 158400897

IUPACpotassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate
SMILESC.C.CC(C)(C)[O-].Cc1cccc([N+](=O)[O-])c1Cc1ncc(Br)cn1.Cc1cccc([N+](=O)[O-])c1N.Clc1ncc(Br)cn1.[K+]
InChIInChI=1S/C12H10BrN3O2.C7H8N2O2.C4H2BrClN2.C4H9O.2CH4.K/c1-8-3-2-4-11(16(17)18)10(8)5-12-14-6-9(13)7-15-12;1-5-3-2-4-6(7(5)8)9(10)11;5-3-1-7-4(6)8-2-3;1-4(2,3)5;;;/h2-4,6-7H,5H2,1H3;2-4H,8H2,1H3;1-2H;1-3H3;2*1H4;/q;;;-1;;;+1
InChIKeyGYBYQZYCESZVFP-UHFFFAOYSA-N
MW798.02 g/mol
LogP4.85
Rot. Bonds4

About potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate

potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate (PubChem CID 158400897) has the molecular formula C29H37Br2ClKN7O5 and a molecular weight of 798.02 g/mol. Its IUPAC name is potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate.

Molecular Properties

Compound Namepotassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate
PubChem CID158400897
Molecular FormulaC29H37Br2ClKN7O5
Molecular Weight798.02 g/mol
Exact Mass795.05
IUPAC Namepotassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate
SMILESC.C.CC(C)(C)[O-].Cc1cccc([N+](=O)[O-])c1Cc1ncc(Br)cn1.Cc1cccc([N+](=O)[O-])c1N.Clc1ncc(Br)cn1.[K+]
InChIInChI=1S/C12H10BrN3O2.C7H8N2O2.C4H2BrClN2.C4H9O.2CH4.K/c1-8-3-2-4-11(16(17)18)10(8)5-12-14-6-9(13)7-15-12;1-5-3-2-4-6(7(5)8)9(10)11;5-3-1-7-4(6)8-2-3;1-4(2,3)5;;;/h2-4,6-7H,5H2,1H3;2-4H,8H2,1H3;1-2H;1-3H3;2*1H4;/q;;;-1;;;+1
InChIKeyGYBYQZYCESZVFP-UHFFFAOYSA-N
XLogP4.85
TPSA186.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.02
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Nitro-6-pyrimidin-2-yl-4-(4,4,5,5-tetramethyl-[1,3,2] dioxaborolan-2-yl)-phenylamine
CID 57566583
4-Bromo-2-nitro-6-pyrimidin-2-ylaniline;2-nitro-6-pyrimidin-2-yl-4-(3,3,4,4-tetramethylborolan-1-yl)aniline
CID 157676421
2-(3,5-Difluoro-2-nitrophenyl)pyrimidine;5-fluoro-2-nitro-3-pyrimidin-2-ylaniline
CID 158125089
4-bromo-2-nitro-6-pyrimidin-2-ylaniline;N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide
CID 158716612
4-Bromo-2-nitro-6-pyrimidin-2-ylaniline;2-nitro-6-pyrimidin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158985307
Potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate
CID 159434646
1-Fluoro-2-methyl-4-nitrobenzene;4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;4-methylpyrimidin-2-amine
CID 159855604
N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2,2-dimethylpropanamide
CID 160166065
4-Methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline
CID 160912191
Potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;2-methyl-6-nitroaniline;2-methylpropan-2-olate
CID 161894100
N-(4-bromo-2-nitro-6-pyrimidin-2-ylphenyl)-2-methylpropanamide;N-(4-bromo-2-pyrimidin-2-ylphenyl)-2-methylpropanamide
CID 162103193
4-N-(3-methyl-2-pyridinyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 22527065

Frequently Asked Questions

What is the IUPAC name of potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate?
The IUPAC name of potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate (CID 158400897) is potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate.
What is the SMILES notation for potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate?
The canonical SMILES for potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate is C.C.CC(C)(C)[O-].Cc1cccc([N+](=O)[O-])c1Cc1ncc(Br)cn1.Cc1cccc([N+](=O)[O-])c1N.Clc1ncc(Br)cn1.[K+].
What is the InChIKey of potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate?
The InChIKey is GYBYQZYCESZVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2.C7H8N2O2.C4H2BrClN2.C4H9O.2CH4.K/c1-8-3-2-4-11(16(17)18)10(8)5-12-14-6-9(13)7-15-12;1-5-3-2-4-6(7(5)8)9(10)11;5-3-1-7-4(6)8-2-3;1-4(2,3)5;;;/h2-4,6-7H,5H2,1H3;2-4H,8H2,1H3;1-2H;1-3H3;2*1H4;/q;;;-1;;;+1.
What are the key properties of potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate?
potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate has a molecular weight of 798.02 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;5-bromo-2-chloropyrimidine;5-bromo-2-[(2-methyl-6-nitrophenyl)methyl]pyrimidine;methane;2-methyl-6-nitroaniline;2-methylpropan-2-olate is sourced from PubChem (CID 158400897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).