benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane

C42H38BrN9O9 — CID 158483661

IUPACbenzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane
SMILESC.Nc1ncc(NC(=O)OCc2ccccc2)cn1.O=C(CBr)c1ccc([N+](=O)[O-])cc1.O=C(Cc1cnc2nc(-c3ccc([N+](=O)[O-])cc3)cn2c1)OCc1ccccc1
InChIInChI=1S/C21H16N4O4.C12H12N4O2.C8H6BrNO3.CH4/c26-20(29-14-15-4-2-1-3-5-15)10-16-11-22-21-23-19(13-24(21)12-16)17-6-8-18(9-7-17)25(27)28;13-11-14-6-10(7-15-11)16-12(17)18-8-9-4-2-1-3-5-9;9-5-8(11)6-1-3-7(4-2-6)10(12)13;/h1-9,11-13H,10,14H2;1-7H,8H2,(H,16,17)(H2,13,14,15);1-4H,5H2;1H4
InChIKeyHHVBRCROIUCDQM-UHFFFAOYSA-N
MW892.72 g/mol
LogP8.21
Rot. Bonds12

About benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane

benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane (PubChem CID 158483661) has the molecular formula C42H38BrN9O9 and a molecular weight of 892.72 g/mol. Its IUPAC name is benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane.

Molecular Properties

Compound Namebenzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane
PubChem CID158483661
Molecular FormulaC42H38BrN9O9
Molecular Weight892.72 g/mol
Exact Mass891.20
IUPAC Namebenzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane
SMILESC.Nc1ncc(NC(=O)OCc2ccccc2)cn1.O=C(CBr)c1ccc([N+](=O)[O-])cc1.O=C(Cc1cnc2nc(-c3ccc([N+](=O)[O-])cc3)cn2c1)OCc1ccccc1
InChIInChI=1S/C21H16N4O4.C12H12N4O2.C8H6BrNO3.CH4/c26-20(29-14-15-4-2-1-3-5-15)10-16-11-22-21-23-19(13-24(21)12-16)17-6-8-18(9-7-17)25(27)28;13-11-14-6-10(7-15-11)16-12(17)18-8-9-4-2-1-3-5-9;9-5-8(11)6-1-3-7(4-2-6)10(12)13;/h1-9,11-13H,10,14H2;1-7H,8H2,(H,16,17)(H2,13,14,15);1-4H,5H2;1H4
InChIKeyHHVBRCROIUCDQM-UHFFFAOYSA-N
XLogP8.21
TPSA249.97 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.72
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

sodium;2-bromo-1-(4-nitrophenyl)ethanone;chloroform;6-fluoro-2-(4-nitrophenyl)imidazo[1,2-a]pyridine;5-fluoropyridin-2-amine;oxido formate
CID 159892823
benzyl N-(4-nitroanilino)carbamate
CID 101274161
benzyl N-(3-fluoro-5-nitrophenyl)carbamate
CID 125116358
(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate
CID 67585482
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
CID 10415744
(4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate
CID 69315801
benzyl N-[(2S)-3-(4-nitrophenyl)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 2218066
(4-nitrophenyl)methyl 2-(2-methoxyphenoxy)acetate
CID 8913485
[2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate
CID 23764902
ethane;N-[2-(2-fluoro-5-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetamide
CID 144718110

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane?
The IUPAC name of benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane (CID 158483661) is benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane.
What is the SMILES notation for benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane?
The canonical SMILES for benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane is C.Nc1ncc(NC(=O)OCc2ccccc2)cn1.O=C(CBr)c1ccc([N+](=O)[O-])cc1.O=C(Cc1cnc2nc(-c3ccc([N+](=O)[O-])cc3)cn2c1)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane?
The InChIKey is HHVBRCROIUCDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4.C12H12N4O2.C8H6BrNO3.CH4/c26-20(29-14-15-4-2-1-3-5-15)10-16-11-22-21-23-19(13-24(21)12-16)17-6-8-18(9-7-17)25(27)28;13-11-14-6-10(7-15-11)16-12(17)18-8-9-4-2-1-3-5-9;9-5-8(11)6-1-3-7(4-2-6)10(12)13;/h1-9,11-13H,10,14H2;1-7H,8H2,(H,16,17)(H2,13,14,15);1-4H,5H2;1H4.
What are the key properties of benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane?
benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane has a molecular weight of 892.72 g/mol, XLogP of 8.21, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-aminopyrimidin-5-yl)carbamate;benzyl 2-[2-(4-nitrophenyl)imidazo[1,2-a]pyrimidin-6-yl]acetate;2-bromo-1-(4-nitrophenyl)ethanone;methane is sourced from PubChem (CID 158483661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).