3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile

C17H12BrN5 — CID 112904486

IUPAC3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccnc(Nc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C17H12BrN5/c18-13-4-6-14(7-5-13)22-17-20-9-8-16(23-17)21-15-3-1-2-12(10-15)11-19/h1-10H,(H2,20,21,22,23)
InChIKeyZOHPCDVOYBVFGH-UHFFFAOYSA-N
MW366.22 g/mol
LogP4.60
Rot. Bonds4

About 3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile

3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112904486) has the molecular formula C17H12BrN5 and a molecular weight of 366.22 g/mol. Its IUPAC name is 3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112904486
Molecular FormulaC17H12BrN5
Molecular Weight366.22 g/mol
Exact Mass365.03
IUPAC Name3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2ccnc(Nc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C17H12BrN5/c18-13-4-6-14(7-5-13)22-17-20-9-8-16(23-17)21-15-3-1-2-12(10-15)11-19/h1-10H,(H2,20,21,22,23)
InChIKeyZOHPCDVOYBVFGH-UHFFFAOYSA-N
XLogP4.60
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(4-bromophenyl)-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901881
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
3-[[4-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 89434057
ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
CID 112906530
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112905475
3-[(5-bromo-2-pyridinyl)amino]benzonitrile
CID 61375083
2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
3-[[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112906041
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 24823180
2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112904481

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile (CID 112904486) is 3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2ccnc(Nc3ccc(Br)cc3)n2)c1.
What is the InChIKey of 3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is ZOHPCDVOYBVFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5/c18-13-4-6-14(7-5-13)22-17-20-9-8-16(23-17)21-15-3-1-2-12(10-15)11-19/h1-10H,(H2,20,21,22,23).
What are the key properties of 3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile?
3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 366.22 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112904486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).