4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile

C12H9ClN4 — CID 62982188

IUPAC4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1cc(Cl)ncn1
InChIInChI=1S/C12H9ClN4/c1-17(12-6-11(13)15-8-16-12)10-4-2-9(7-14)3-5-10/h2-6,8H,1H3
InChIKeyPMLPHXWOMGHUJZ-UHFFFAOYSA-N
MW244.69 g/mol
LogP2.77
Rot. Bonds2

About 4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile

4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile (PubChem CID 62982188) has the molecular formula C12H9ClN4 and a molecular weight of 244.69 g/mol. Its IUPAC name is 4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile
PubChem CID62982188
Molecular FormulaC12H9ClN4
Molecular Weight244.69 g/mol
Exact Mass244.05
IUPAC Name4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1cc(Cl)ncn1
InChIInChI=1S/C12H9ClN4/c1-17(12-6-11(13)15-8-16-12)10-4-2-9(7-14)3-5-10/h2-6,8H,1H3
InChIKeyPMLPHXWOMGHUJZ-UHFFFAOYSA-N
XLogP2.77
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.69
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 55141171
3-chloro-4-(4-cyano-N-methylanilino)benzonitrile
CID 63094109
4-[methyl-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]benzonitrile
CID 66284251
4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile
CID 79727609
5-amino-6-(4-cyano-N-methylanilino)pyridine-3-carbonitrile
CID 103468332
4-[(6-aminoquinolin-2-yl)-methylamino]benzonitrile
CID 62981426
2,5-dichloro-N-(4-cyanophenyl)-N-methylpyridine-4-carboxamide
CID 114918456
3-(6-chloropyrimidin-4-yl)oxy-4-methylbenzonitrile
CID 107657769
3-[(6-chloropyrimidin-4-yl)-methylamino]butanenitrile
CID 63228370
4-[(5-fluoropyrimidin-2-yl)-methylamino]benzonitrile
CID 104606073
4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile
CID 62981083
6-fluoro-N-(4-fluorophenyl)-N-methylpyrimidin-4-amine
CID 115416846

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile?
The IUPAC name of 4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile (CID 62982188) is 4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile.
What is the SMILES notation for 4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile?
The canonical SMILES for 4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile is CN(c1ccc(C#N)cc1)c1cc(Cl)ncn1.
What is the InChIKey of 4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile?
The InChIKey is PMLPHXWOMGHUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4/c1-17(12-6-11(13)15-8-16-12)10-4-2-9(7-14)3-5-10/h2-6,8H,1H3.
What are the key properties of 4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile?
4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile has a molecular weight of 244.69 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile is sourced from PubChem (CID 62982188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).