[6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide

C13H12BrN5O — CID 115264570

IUPAC[6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide
SMILESCOc1ccc(Br)cc1N(C)c1cc(NC#N)ncn1
InChIInChI=1S/C13H12BrN5O/c1-19(10-5-9(14)3-4-11(10)20-2)13-6-12(16-7-15)17-8-18-13/h3-6,8H,1-2H3,(H,16,17,18)
InChIKeyOTCVUXMMTTYKNH-UHFFFAOYSA-N
MW334.18 g/mol
LogP2.91
Rot. Bonds4

About [6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide

[6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide (PubChem CID 115264570) has the molecular formula C13H12BrN5O and a molecular weight of 334.18 g/mol. Its IUPAC name is [6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide.

Molecular Properties

Compound Name[6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide
PubChem CID115264570
Molecular FormulaC13H12BrN5O
Molecular Weight334.18 g/mol
Exact Mass333.02
IUPAC Name[6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide
SMILESCOc1ccc(Br)cc1N(C)c1cc(NC#N)ncn1
InChIInChI=1S/C13H12BrN5O/c1-19(10-5-9(14)3-4-11(10)20-2)13-6-12(16-7-15)17-8-18-13/h3-6,8H,1-2H3,(H,16,17,18)
InChIKeyOTCVUXMMTTYKNH-UHFFFAOYSA-N
XLogP2.91
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]cyanamide
CID 115264585
2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264825
[6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide
CID 115264590
4-N-(2-methoxy-5-methylphenyl)-4-N,6-N-dimethylpyrimidine-4,6-diamine
CID 115265440
[6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide
CID 115266011
[6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide
CID 115266056
6-(2-methoxy-N-methylanilino)pyrimidine-4-carbonitrile
CID 115142865
N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193399
4-N-(4-methoxy-3-methylphenyl)-4-N,6-N-dimethylpyrimidine-4,6-diamine
CID 115265439
2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264820
4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile
CID 117038319
3-amino-2-(5-bromo-2-methoxyanilino)pyridine-4-carbonitrile
CID 82817698

Frequently Asked Questions

What is the IUPAC name of [6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide?
The IUPAC name of [6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide (CID 115264570) is [6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide.
What is the SMILES notation for [6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide?
The canonical SMILES for [6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide is COc1ccc(Br)cc1N(C)c1cc(NC#N)ncn1.
What is the InChIKey of [6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide?
The InChIKey is OTCVUXMMTTYKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O/c1-19(10-5-9(14)3-4-11(10)20-2)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-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide?
[6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide has a molecular weight of 334.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-bromo-2-methoxy-N-methylanilino)pyrimidin-4-yl]cyanamide is sourced from PubChem (CID 115264570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).