[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide

C13H12BrN5 — CID 115264585

IUPAC[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide
SMILESCc1ccc(Br)cc1N(C)c1cc(NC#N)ncn1
InChIInChI=1S/C13H12BrN5/c1-9-3-4-10(14)5-11(9)19(2)13-6-12(16-7-15)17-8-18-13/h3-6,8H,1-2H3,(H,16,17,18)
InChIKeyYMKQMOZIUDQAMT-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.21
Rot. Bonds3

About [6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide

[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide (PubChem CID 115264585) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is [6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide.

Molecular Properties

Compound Name[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide
PubChem CID115264585
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide
SMILESCc1ccc(Br)cc1N(C)c1cc(NC#N)ncn1
InChIInChI=1S/C13H12BrN5/c1-9-3-4-10(14)5-11(9)19(2)13-6-12(16-7-15)17-8-18-13/h3-6,8H,1-2H3,(H,16,17,18)
InChIKeyYMKQMOZIUDQAMT-UHFFFAOYSA-N
XLogP3.21
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.21
H-Bond Donors ≤ 51
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

2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264825
[6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide
CID 115264570
[6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide
CID 115264590
[6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide
CID 115266056
4-N,6-N-dimethyl-4-N-(2,4,5-trimethylphenyl)pyrimidine-4,6-diamine
CID 115265462
4-N-methyl-4-N-(2-methylphenyl)-6-N-propan-2-ylpyrimidine-4,6-diamine
CID 115265781
2-N-(5-bromo-2-methylphenyl)-2-N,6-dimethylpyridine-2,5-diamine
CID 115147642
[6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide
CID 115266622
[6-[methyl(pentyl)amino]pyrimidin-4-yl]cyanamide
CID 115264736
[6-[2-(5-bromo-2-fluorophenyl)ethylamino]pyrimidin-4-yl]cyanamide
CID 115264714
6-N-(azetidin-3-yl)-4-N-methyl-4-N-(2-methylphenyl)pyrimidine-4,6-diamine
CID 115264124
2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264820

Frequently Asked Questions

What is the IUPAC name of [6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide?
The IUPAC name of [6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide (CID 115264585) is [6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide.
What is the SMILES notation for [6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide?
The canonical SMILES for [6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide is Cc1ccc(Br)cc1N(C)c1cc(NC#N)ncn1.
What is the InChIKey of [6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide?
The InChIKey is YMKQMOZIUDQAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c1-9-3-4-10(14)5-11(9)19(2)13-6-12(16-7-15)17-8-18-13/h3-6,8H,1-2H3,(H,16,17,18).
What are the key properties of [6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide?
[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide has a molecular weight of 318.18 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide is sourced from PubChem (CID 115264585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).