[6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide

C12H10BrN5 — CID 115264590

IUPAC[6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide
SMILESCN(c1cccc(Br)c1)c1cc(NC#N)ncn1
InChIInChI=1S/C12H10BrN5/c1-18(10-4-2-3-9(13)5-10)12-6-11(15-7-14)16-8-17-12/h2-6,8H,1H3,(H,15,16,17)
InChIKeyWZAFJNKUQOEEPC-UHFFFAOYSA-N
MW304.15 g/mol
LogP2.90
Rot. Bonds3

About [6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide

[6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide (PubChem CID 115264590) has the molecular formula C12H10BrN5 and a molecular weight of 304.15 g/mol. Its IUPAC name is [6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide.

Molecular Properties

Compound Name[6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide
PubChem CID115264590
Molecular FormulaC12H10BrN5
Molecular Weight304.15 g/mol
Exact Mass303.01
IUPAC Name[6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide
SMILESCN(c1cccc(Br)c1)c1cc(NC#N)ncn1
InChIInChI=1S/C12H10BrN5/c1-18(10-4-2-3-9(13)5-10)12-6-11(15-7-14)16-8-17-12/h2-6,8H,1H3,(H,15,16,17)
InChIKeyWZAFJNKUQOEEPC-UHFFFAOYSA-N
XLogP2.90
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.90
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

[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide
CID 115264585
[6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide
CID 115264570
6-hydrazinyl-N-(3-methoxyphenyl)-N-methylpyrimidin-4-amine
CID 80908091
2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264825
6-N-tert-butyl-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112863765
2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264833
6-(3-methoxy-N-methylanilino)pyrimidine-4-carbonitrile
CID 115142866
4-N-(3-methoxyphenyl)-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80816541
[6-[(3-bromophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]cyanamide
CID 115266718
4-N-[2-(3-bromophenyl)ethyl]-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 115265721
N,6-dimethyl-N-(3-methylphenyl)pyrimidin-4-amine
CID 143158755
5-N-(3-bromophenyl)-6-iodo-5-N-methylpyrimidine-4,5-diamine
CID 10993155

Frequently Asked Questions

What is the IUPAC name of [6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide?
The IUPAC name of [6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide (CID 115264590) is [6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide.
What is the SMILES notation for [6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide?
The canonical SMILES for [6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide is CN(c1cccc(Br)c1)c1cc(NC#N)ncn1.
What is the InChIKey of [6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide?
The InChIKey is WZAFJNKUQOEEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5/c1-18(10-4-2-3-9(13)5-10)12-6-11(15-7-14)16-8-17-12/h2-6,8H,1H3,(H,15,16,17).
What are the key properties of [6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide?
[6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide has a molecular weight of 304.15 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide is sourced from PubChem (CID 115264590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).