2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile

C11H8ClN5 — CID 79918602

IUPAC2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Nc1ncncc1N
InChIInChI=1S/C11H8ClN5/c12-8-2-1-7(4-13)10(3-8)17-11-9(14)5-15-6-16-11/h1-3,5-6H,14H2,(H,15,16,17)
InChIKeyTXVHSYKZWUTNGY-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.33
Rot. Bonds2

About 2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile

2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile (PubChem CID 79918602) has the molecular formula C11H8ClN5 and a molecular weight of 245.67 g/mol. Its IUPAC name is 2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
PubChem CID79918602
Molecular FormulaC11H8ClN5
Molecular Weight245.67 g/mol
Exact Mass245.05
IUPAC Name2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1Nc1ncncc1N
InChIInChI=1S/C11H8ClN5/c12-8-2-1-7(4-13)10(3-8)17-11-9(14)5-15-6-16-11/h1-3,5-6H,14H2,(H,15,16,17)
InChIKeyTXVHSYKZWUTNGY-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

5-amino-6-(5-chloro-2-cyanoanilino)pyridine-3-carbonitrile
CID 103468593
2-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 114049863
2-[(6-amino-5-methylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80840403
2-[(3-amino-6-chloro-2-pyridinyl)amino]-4-chlorobenzonitrile
CID 115474241
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841839
2-[(2-amino-5-bromopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841595
2-[(6-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile
CID 80841289
2-[(6-aminopyrazin-2-yl)amino]-4-chlorobenzonitrile
CID 80647352
4-N-[4-chloro-2-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 79916848
5-amino-2-(2,4-dichloroanilino)pyridine-3-carbonitrile
CID 54938417
5-amino-2-(5-chloro-2-methoxyanilino)pyridine-3-carbonitrile
CID 54860696
4-chloro-2-[(6-hydrazinylpyrazin-2-yl)amino]benzonitrile
CID 80915904

Frequently Asked Questions

What is the IUPAC name of 2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The IUPAC name of 2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile (CID 79918602) is 2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1Nc1ncncc1N.
What is the InChIKey of 2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile?
The InChIKey is TXVHSYKZWUTNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5/c12-8-2-1-7(4-13)10(3-8)17-11-9(14)5-15-6-16-11/h1-3,5-6H,14H2,(H,15,16,17).
What are the key properties of 2-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile?
2-[(5-aminopyrimidin-4-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-[(5-aminopyrimidin-4-yl)amino]-4-chlorobenzonitrile is sourced from PubChem (CID 79918602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).