2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile

C11H8ClN5 — CID 116796971

IUPAC2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Nc1nccc(N)n1
InChIInChI=1S/C11H8ClN5/c12-8-2-1-7(6-13)9(5-8)16-11-15-4-3-10(14)17-11/h1-5H,(H3,14,15,16,17)
InChIKeyYQDXEKIMLBAQIJ-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.33
Rot. Bonds2

About 2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile

2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile (PubChem CID 116796971) has the molecular formula C11H8ClN5 and a molecular weight of 245.67 g/mol. Its IUPAC name is 2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile
PubChem CID116796971
Molecular FormulaC11H8ClN5
Molecular Weight245.67 g/mol
Exact Mass245.05
IUPAC Name2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Nc1nccc(N)n1
InChIInChI=1S/C11H8ClN5/c12-8-2-1-7(6-13)9(5-8)16-11-15-4-3-10(14)17-11/h1-5H,(H3,14,15,16,17)
InChIKeyYQDXEKIMLBAQIJ-UHFFFAOYSA-N
XLogP2.33
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841289
2-[(6-aminopyrazin-2-yl)amino]-4-chlorobenzonitrile
CID 80647352
2-[(3-amino-6-chloro-2-pyridinyl)amino]-4-chlorobenzonitrile
CID 115474241
2-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 114049863
2-(2-bromo-5-chloroanilino)pyrimidine-4-carbonitrile
CID 107544923
2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 79918602
2-amino-N-(5-chloro-2-cyanophenyl)pyridine-4-sulfonamide
CID 64920454
2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841595
2-N-(2,5-difluorophenyl)pyrimidine-2,4-diamine
CID 116796233
4-chloro-2-(2,5-dichloroanilino)benzonitrile
CID 55194781
4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
CID 64916790
5-amino-6-(5-chloro-2-cyanoanilino)pyridine-3-carbonitrile
CID 103468593

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile?
The IUPAC name of 2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile (CID 116796971) is 2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1Nc1nccc(N)n1.
What is the InChIKey of 2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile?
The InChIKey is YQDXEKIMLBAQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5/c12-8-2-1-7(6-13)9(5-8)16-11-15-4-3-10(14)17-11/h1-5H,(H3,14,15,16,17).
What are the key properties of 2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile?
2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile has a molecular weight of 245.67 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminopyrimidin-2-yl)amino]-4-chlorobenzonitrile is sourced from PubChem (CID 116796971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).