4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile

C18H14ClN5 — CID 112860045

IUPAC4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(NCc3ccc(Cl)cc3)ncn2)cc1
InChIInChI=1S/C18H14ClN5/c19-15-5-1-14(2-6-15)11-21-17-9-18(23-12-22-17)24-16-7-3-13(10-20)4-8-16/h1-9,12H,11H2,(H2,21,22,23,24)
InChIKeyUFTPLEACBPNSPA-UHFFFAOYSA-N
MW335.80 g/mol
LogP4.36
Rot. Bonds5

About 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile

4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112860045) has the molecular formula C18H14ClN5 and a molecular weight of 335.80 g/mol. Its IUPAC name is 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112860045
Molecular FormulaC18H14ClN5
Molecular Weight335.80 g/mol
Exact Mass335.09
IUPAC Name4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(NCc3ccc(Cl)cc3)ncn2)cc1
InChIInChI=1S/C18H14ClN5/c19-15-5-1-14(2-6-15)11-21-17-9-18(23-12-22-17)24-16-7-3-13(10-20)4-8-16/h1-9,12H,11H2,(H2,21,22,23,24)
InChIKeyUFTPLEACBPNSPA-UHFFFAOYSA-N
XLogP4.36
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112860865
N-[4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112860025
4-[[6-(4-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865429
methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860028
4-N-(3-bromophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-diamine
CID 112860035
4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 106972638
2-chloro-6-[(4-chlorophenyl)methylamino]pyridine-4-carbonitrile
CID 83074582
4-N-(4-chlorophenyl)-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112855365
6-N-benzyl-4-N-(3,4-difluorophenyl)pyrimidine-4,6-diamine
CID 112858876
4-N-(3-chlorophenyl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859776
6-N-[2-(4-chlorophenyl)ethyl]-4-N-(4-ethoxyphenyl)pyrimidine-4,6-diamine
CID 112862542
6-[(4-chlorophenyl)methylamino]-N-(4-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 109370132

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile (CID 112860045) is 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2cc(NCc3ccc(Cl)cc3)ncn2)cc1.
What is the InChIKey of 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is UFTPLEACBPNSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5/c19-15-5-1-14(2-6-15)11-21-17-9-18(23-12-22-17)24-16-7-3-13(10-20)4-8-16/h1-9,12H,11H2,(H2,21,22,23,24).
What are the key properties of 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile?
4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 335.80 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112860045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).