4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile

C12H8Cl2N4 — CID 79632815

IUPAC4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nc(Cl)ncc2Cl)cc1
InChIInChI=1S/C12H8Cl2N4/c13-10-7-17-12(14)18-11(10)16-6-9-3-1-8(5-15)2-4-9/h1-4,7H,6H2,(H,16,17,18)
InChIKeyJTSRGDDWTHENEK-UHFFFAOYSA-N
MW279.13 g/mol
LogP3.27
Rot. Bonds3

About 4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile

4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile (PubChem CID 79632815) has the molecular formula C12H8Cl2N4 and a molecular weight of 279.13 g/mol. Its IUPAC name is 4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile
PubChem CID79632815
Molecular FormulaC12H8Cl2N4
Molecular Weight279.13 g/mol
Exact Mass278.01
IUPAC Name4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nc(Cl)ncc2Cl)cc1
InChIInChI=1S/C12H8Cl2N4/c13-10-7-17-12(14)18-11(10)16-6-9-3-1-8(5-15)2-4-9/h1-4,7H,6H2,(H,16,17,18)
InChIKeyJTSRGDDWTHENEK-UHFFFAOYSA-N
XLogP3.27
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 79632690
4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]benzonitrile
CID 79727723
N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine
CID 58467912
4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile
CID 106811841
N-[(3-bromophenyl)methyl]-2,5-dichloropyrimidin-4-amine
CID 79632289
N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine;hydron;chloride
CID 87400674
4-[[(3-aminopyrazin-2-yl)amino]methyl]benzonitrile
CID 113228938
2-chloro-5-fluoro-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine
CID 79081337
N-[(3-bromo-5-fluorophenyl)methyl]-2,5-dichloropyrimidin-4-amine
CID 144516516
4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]phenol
CID 106196702
4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 62481548
4-[[(3-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 60704932

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile (CID 79632815) is 4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNc2nc(Cl)ncc2Cl)cc1.
What is the InChIKey of 4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is JTSRGDDWTHENEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4/c13-10-7-17-12(14)18-11(10)16-6-9-3-1-8(5-15)2-4-9/h1-4,7H,6H2,(H,16,17,18).
What are the key properties of 4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile?
4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 279.13 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 79632815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).