4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile

C11H6BrIN4 — CID 112755230

IUPAC4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile
SMILESN#Cc1cncnc1Nc1ccc(I)cc1Br
InChIInChI=1S/C11H6BrIN4/c12-9-3-8(13)1-2-10(9)17-11-7(4-14)5-15-6-16-11/h1-3,5-6H,(H,15,16,17)
InChIKeyULCLELOOIFXHBN-UHFFFAOYSA-N
MW401.01 g/mol
LogP3.46
Rot. Bonds2

About 4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile

4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile (PubChem CID 112755230) has the molecular formula C11H6BrIN4 and a molecular weight of 401.01 g/mol. Its IUPAC name is 4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile
PubChem CID112755230
Molecular FormulaC11H6BrIN4
Molecular Weight401.01 g/mol
Exact Mass399.88
IUPAC Name4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile
SMILESN#Cc1cncnc1Nc1ccc(I)cc1Br
InChIInChI=1S/C11H6BrIN4/c12-9-3-8(13)1-2-10(9)17-11-7(4-14)5-15-6-16-11/h1-3,5-6H,(H,15,16,17)
InChIKeyULCLELOOIFXHBN-UHFFFAOYSA-N
XLogP3.46
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.01
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(2,4-dibromoanilino)pyridine-3-carbonitrile
CID 54952819
N-(2-bromo-4-iodophenyl)-4-chloro-1,2,5-thiadiazol-3-amine
CID 130499509
3-chloro-4-[(5-iodopyrimidin-4-yl)amino]benzonitrile
CID 107810071
5-bromo-N-(4-fluoro-2-iodophenyl)pyrimidin-4-amine
CID 79772541
N-(2-bromo-4-iodophenyl)-3-nitropyridin-2-amine
CID 70103878
2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107469799
4-[(3-amino-5-bromo-2-pyridinyl)amino]-3-bromobenzonitrile
CID 107787260
2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 79918602
6-N-(2-bromo-4-iodophenyl)-3,5-dichloropyridine-2,6-diamine
CID 114261721
4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile
CID 135386159
2-(2-bromo-4-methylanilino)-3-chloropyridine-4-carbonitrile
CID 107056680
4-(2-bromo-4-fluoroanilino)pyrimidine-5-carboxylic acid
CID 114214052

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile (CID 112755230) is 4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile is N#Cc1cncnc1Nc1ccc(I)cc1Br.
What is the InChIKey of 4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile?
The InChIKey is ULCLELOOIFXHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrIN4/c12-9-3-8(13)1-2-10(9)17-11-7(4-14)5-15-6-16-11/h1-3,5-6H,(H,15,16,17).
What are the key properties of 4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile?
4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile has a molecular weight of 401.01 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-iodoanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 112755230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).