[6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide

C13H12BrN5 — CID 115266622

IUPAC[6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide
SMILESCc1nc(NC#N)cc(Nc2cc(Br)ccc2C)n1
InChIInChI=1S/C13H12BrN5/c1-8-3-4-10(14)5-11(8)19-13-6-12(16-7-15)17-9(2)18-13/h3-6H,1-2H3,(H2,16,17,18,19)
InChIKeyQPWYBEKBELZPLW-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.49
Rot. Bonds3

About [6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide

[6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide (PubChem CID 115266622) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is [6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide.

Molecular Properties

Compound Name[6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide
PubChem CID115266622
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name[6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide
SMILESCc1nc(NC#N)cc(Nc2cc(Br)ccc2C)n1
InChIInChI=1S/C13H12BrN5/c1-8-3-4-10(14)5-11(8)19-13-6-12(16-7-15)17-9(2)18-13/h3-6H,1-2H3,(H2,16,17,18,19)
InChIKeyQPWYBEKBELZPLW-UHFFFAOYSA-N
XLogP3.49
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 107801773
N-(4-bromo-2-methylphenyl)-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80920057
[2-methyl-6-[(5-methylfuran-2-yl)amino]pyrimidin-4-yl]cyanamide
CID 115266626
4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877401
6-N-(4-bromo-2-methylphenyl)-2-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112878999
N-(4-bromo-2-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112870794
[6-[2-(2-bromophenyl)ethylamino]-2-methylpyrimidin-4-yl]cyanamide
CID 115266748
N-(5-bromo-2-methylphenyl)-6-hydrazinylpyrazin-2-amine
CID 80898750
N-(5-bromo-2-fluorophenyl)-6-chloro-2-methylpyrimidin-4-amine
CID 62482336
4-N-(5-bromo-2-methylphenyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770931
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
[6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide
CID 115266718

Frequently Asked Questions

What is the IUPAC name of [6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide?
The IUPAC name of [6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide (CID 115266622) is [6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide.
What is the SMILES notation for [6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide?
The canonical SMILES for [6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide is Cc1nc(NC#N)cc(Nc2cc(Br)ccc2C)n1.
What is the InChIKey of [6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide?
The InChIKey is QPWYBEKBELZPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c1-8-3-4-10(14)5-11(8)19-13-6-12(16-7-15)17-9(2)18-13/h3-6H,1-2H3,(H2,16,17,18,19).
What are the key properties of [6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide?
[6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide has a molecular weight of 318.18 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide is sourced from PubChem (CID 115266622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).