4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile

C18H14BrN5 — CID 122190941

IUPAC4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(NCc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C18H14BrN5/c19-15-5-1-14(2-6-15)12-22-17-9-10-21-18(24-17)23-16-7-3-13(11-20)4-8-16/h1-10H,12H2,(H2,21,22,23,24)
InChIKeyOACOGSCQKYRDSY-UHFFFAOYSA-N
MW380.25 g/mol
LogP4.47
Rot. Bonds5

About 4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 122190941) has the molecular formula C18H14BrN5 and a molecular weight of 380.25 g/mol. Its IUPAC name is 4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID122190941
Molecular FormulaC18H14BrN5
Molecular Weight380.25 g/mol
Exact Mass379.04
IUPAC Name4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(NCc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C18H14BrN5/c19-15-5-1-14(2-6-15)12-22-17-9-10-21-18(24-17)23-16-7-3-13(11-20)4-8-16/h1-10H,12H2,(H2,21,22,23,24)
InChIKeyOACOGSCQKYRDSY-UHFFFAOYSA-N
XLogP4.47
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile (CID 122190941) is 4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(NCc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is OACOGSCQKYRDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5/c19-15-5-1-14(2-6-15)12-22-17-9-10-21-18(24-17)23-16-7-3-13(11-20)4-8-16/h1-10H,12H2,(H2,21,22,23,24).
What are the key properties of 4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 380.25 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-bromophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 122190941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).