[6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide

C13H11BrFN5 — CID 115266056

IUPAC[6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide
SMILESCN(C#N)c1cc(N(C)c2cc(Br)ccc2F)ncn1
InChIInChI=1S/C13H11BrFN5/c1-19(7-16)12-6-13(18-8-17-12)20(2)11-5-9(14)3-4-10(11)15/h3-6,8H,1-2H3
InChIKeyNQKAVBJTLZNTSJ-UHFFFAOYSA-N
MW336.17 g/mol
LogP3.06
Rot. Bonds3

About [6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide

[6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide (PubChem CID 115266056) has the molecular formula C13H11BrFN5 and a molecular weight of 336.17 g/mol. Its IUPAC name is [6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide.

Molecular Properties

Compound Name[6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide
PubChem CID115266056
Molecular FormulaC13H11BrFN5
Molecular Weight336.17 g/mol
Exact Mass335.02
IUPAC Name[6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide
SMILESCN(C#N)c1cc(N(C)c2cc(Br)ccc2F)ncn1
InChIInChI=1S/C13H11BrFN5/c1-19(7-16)12-6-13(18-8-17-12)20(2)11-5-9(14)3-4-10(11)15/h3-6,8H,1-2H3
InChIKeyNQKAVBJTLZNTSJ-UHFFFAOYSA-N
XLogP3.06
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 53.06
H-Bond Donors ≤ 50
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
2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264825
5-bromo-N-ethyl-2-fluoro-N-methylaniline
CID 115259359
[6-(3-bromo-4-methoxyanilino)pyrimidin-4-yl]-methylcyanamide
CID 115266011
[6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide
CID 115264590
N-(5-bromo-2-fluorophenyl)-N-methylacetamide
CID 115191064
5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline
CID 115214767
2-(N-(5-bromo-2-fluorophenyl)anilino)acetonitrile
CID 146004150
[6-[(5-bromo-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyanamide
CID 115264641
5-bromo-2-fluoroaniline;5-bromo-2-fluoro-N-methyl-N-trimethylsilylaniline;N,N-diethylethanamine
CID 167631090
6-fluoro-N-(4-fluorophenyl)-N-methylpyrimidin-4-amine
CID 115416846

Frequently Asked Questions

What is the IUPAC name of [6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide?
The IUPAC name of [6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide (CID 115266056) is [6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide.
What is the SMILES notation for [6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide?
The canonical SMILES for [6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide is CN(C#N)c1cc(N(C)c2cc(Br)ccc2F)ncn1.
What is the InChIKey of [6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide?
The InChIKey is NQKAVBJTLZNTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN5/c1-19(7-16)12-6-13(18-8-17-12)20(2)11-5-9(14)3-4-10(11)15/h3-6,8H,1-2H3.
What are the key properties of [6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide?
[6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide has a molecular weight of 336.17 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide is sourced from PubChem (CID 115266056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).