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

C14H14BrN5 — CID 115264825

IUPAC2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile
SMILESCc1ccc(Br)cc1N(C)c1cc(NCC#N)ncn1
InChIInChI=1S/C14H14BrN5/c1-10-3-4-11(15)7-12(10)20(2)14-8-13(17-6-5-16)18-9-19-14/h3-4,7-9H,6H2,1-2H3,(H,17,18,19)
InChIKeyYTQVDZJAVJDHGD-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.25
Rot. Bonds4

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

2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile (PubChem CID 115264825) has the molecular formula C14H14BrN5 and a molecular weight of 332.21 g/mol. Its IUPAC name is 2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile
PubChem CID115264825
Molecular FormulaC14H14BrN5
Molecular Weight332.21 g/mol
Exact Mass331.04
IUPAC Name2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile
SMILESCc1ccc(Br)cc1N(C)c1cc(NCC#N)ncn1
InChIInChI=1S/C14H14BrN5/c1-10-3-4-11(15)7-12(10)20(2)14-8-13(17-6-5-16)18-9-19-14/h3-4,7-9H,6H2,1-2H3,(H,17,18,19)
InChIKeyYTQVDZJAVJDHGD-UHFFFAOYSA-N
XLogP3.25
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264820
2-[[6-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264833
2-[[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264844
2-[[6-(4-bromo-N-methylanilino)-2-methylpyrimidin-4-yl]amino]acetonitrile
CID 115266791
2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264792
2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264865
[6-(3-bromo-N-methylanilino)pyrimidin-4-yl]cyanamide
CID 115264590
[6-(5-bromo-2-fluoro-N-methylanilino)pyrimidin-4-yl]-methylcyanamide
CID 115266056
2-[[6-[cyclopentylmethyl(methyl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264894
4-N,6-N-dimethyl-4-N-(2,4,5-trimethylphenyl)pyrimidine-4,6-diamine
CID 115265462

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile (CID 115264825) is 2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile is Cc1ccc(Br)cc1N(C)c1cc(NCC#N)ncn1.
What is the InChIKey of 2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is YTQVDZJAVJDHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5/c1-10-3-4-11(15)7-12(10)20(2)14-8-13(17-6-5-16)18-9-19-14/h3-4,7-9H,6H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile?
2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 332.21 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-bromo-N,2-dimethylanilino)pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115264825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).