4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid

C29H30BBr2IN6O4 — CID 157358188

IUPAC4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid
SMILESOB(O)c1ccncc1.[H]/N=C(\I)c1cc(Br)ccc1NC(=O)OC(C)(C)C.[H]/N=C(\c1ccncc1)c1cc(Br)ccc1N
InChIInChI=1S/C12H14BrIN2O2.C12H10BrN3.C5H6BNO2/c1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15;13-9-1-2-11(14)10(7-9)12(15)8-3-5-16-6-4-8;8-6(9)5-1-3-7-4-2-5/h4-6,15H,1-3H3,(H,16,17);1-7,15H,14H2;1-4,8-9H/b15-10-;15-12+;
InChIKeyBIIHQQFNRPWYDP-HRSFEVNZSA-N
MW824.12 g/mol
LogP6.16
Rot. Bonds5

About 4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid

4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid (PubChem CID 157358188) has the molecular formula C29H30BBr2IN6O4 and a molecular weight of 824.12 g/mol. Its IUPAC name is 4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid
PubChem CID157358188
Molecular FormulaC29H30BBr2IN6O4
Molecular Weight824.12 g/mol
Exact Mass821.98
IUPAC Name4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid
SMILESOB(O)c1ccncc1.[H]/N=C(\I)c1cc(Br)ccc1NC(=O)OC(C)(C)C.[H]/N=C(\c1ccncc1)c1cc(Br)ccc1N
InChIInChI=1S/C12H14BrIN2O2.C12H10BrN3.C5H6BNO2/c1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15;13-9-1-2-11(14)10(7-9)12(15)8-3-5-16-6-4-8;8-6(9)5-1-3-7-4-2-5/h4-6,15H,1-3H3,(H,16,17);1-7,15H,14H2;1-4,8-9H/b15-10-;15-12+;
InChIKeyBIIHQQFNRPWYDP-HRSFEVNZSA-N
XLogP6.16
TPSA178.29 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.12
LogP ≤ 56.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(6-bromo-2-pyridin-2-ylquinolin-4-yl)carbamate
CID 22601624
tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate
CID 87918806
tert-butyl N-[[1-(6-bromoquinolin-4-yl)piperidin-4-yl]methyl]carbamate
CID 90396343
M842S3Vfy3
CID 139341155
2-bromopyridine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-(3-pyridin-2-ylphenyl)ethanamine
CID 157459112
tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]-N-methylcarbamate
CID 157951978
tert-butyl N-[4-bromo-2-(pyridine-4-carboximidoyl)phenyl]carbamate;tert-butyl N-[2-(pyridine-4-carboximidoyl)-4-[2-tri(propan-2-yl)silylethynyl]phenyl]carbamate;ethynyl-tri(propan-2-yl)silane
CID 158157359
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-4-ylphenyl)ethanamine
CID 158340824
3-[(1S)-1-aminoethyl]-N-(pyridin-3-ylmethyl)aniline;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]carbamate
CID 158669302
N-[3-[(1S)-1-aminoethyl]phenyl]pyridin-4-amine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[3-(pyridin-4-ylamino)phenyl]ethyl]carbamate
CID 158674456
4-(5-bromo-3-pyridinyl)aniline;tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate;3,5-dibromopyridine
CID 159216724
(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethanamine;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
CID 160567860

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid?
The IUPAC name of 4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid (CID 157358188) is 4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid.
What is the SMILES notation for 4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid?
The canonical SMILES for 4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid is OB(O)c1ccncc1.[H]/N=C(\I)c1cc(Br)ccc1NC(=O)OC(C)(C)C.[H]/N=C(\c1ccncc1)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid?
The InChIKey is BIIHQQFNRPWYDP-HRSFEVNZSA-N. The full InChI is InChI=1S/C12H14BrIN2O2.C12H10BrN3.C5H6BNO2/c1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15;13-9-1-2-11(14)10(7-9)12(15)8-3-5-16-6-4-8;8-6(9)5-1-3-7-4-2-5/h4-6,15H,1-3H3,(H,16,17);1-7,15H,14H2;1-4,8-9H/b15-10-;15-12+;.
What are the key properties of 4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid?
4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid has a molecular weight of 824.12 g/mol, XLogP of 6.16, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(pyridine-4-carboximidoyl)aniline;tert-butyl N-(4-bromo-2-carbonimidiodidoylphenyl)carbamate;pyridin-4-ylboronic acid is sourced from PubChem (CID 157358188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).