3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile

C18H14BrN5 — CID 112867017

IUPAC3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Br)ccc1Nc1cc(Nc2cccc(C#N)c2)ncn1
InChIInChI=1S/C18H14BrN5/c1-12-7-14(19)5-6-16(12)24-18-9-17(21-11-22-18)23-15-4-2-3-13(8-15)10-20/h2-9,11H,1H3,(H2,21,22,23,24)
InChIKeyGLRQALPUTVVJJJ-UHFFFAOYSA-N
MW380.25 g/mol
LogP4.91
Rot. Bonds4

About 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile

3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112867017) has the molecular formula C18H14BrN5 and a molecular weight of 380.25 g/mol. Its IUPAC name is 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112867017
Molecular FormulaC18H14BrN5
Molecular Weight380.25 g/mol
Exact Mass379.04
IUPAC Name3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1cc(Br)ccc1Nc1cc(Nc2cccc(C#N)c2)ncn1
InChIInChI=1S/C18H14BrN5/c1-12-7-14(19)5-6-16(12)24-18-9-17(21-11-22-18)23-15-4-2-3-13(8-15)10-20/h2-9,11H,1H3,(H2,21,22,23,24)
InChIKeyGLRQALPUTVVJJJ-UHFFFAOYSA-N
XLogP4.91
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193175
6-(4-bromo-2-methylanilino)pyridine-3-carbonitrile
CID 24697637
3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865499
3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866899
3-[(5-bromo-2-pyridinyl)amino]benzonitrile
CID 61375083
3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866576
N-(4-bromo-2-methylphenyl)-6-fluoropyrimidin-4-amine
CID 115416284
6-N-(4-bromo-2-methylphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112867019
3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112857543
3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112859405
3-methyl-4-(3-methylanilino)benzonitrile
CID 54934182

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112867017) is 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile is Cc1cc(Br)ccc1Nc1cc(Nc2cccc(C#N)c2)ncn1.
What is the InChIKey of 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is GLRQALPUTVVJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5/c1-12-7-14(19)5-6-16(12)24-18-9-17(21-11-22-18)23-15-4-2-3-13(8-15)10-20/h2-9,11H,1H3,(H2,21,22,23,24).
What are the key properties of 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile?
3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 380.25 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112867017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).