2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile

C18H14FN5 — CID 112859839

IUPAC2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(NCc2ccc(F)cc2)ncn1
InChIInChI=1S/C18H14FN5/c19-15-7-5-13(6-8-15)11-21-17-9-18(23-12-22-17)24-16-4-2-1-3-14(16)10-20/h1-9,12H,11H2,(H2,21,22,23,24)
InChIKeyYESJHPOCSQCXSQ-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.84
Rot. Bonds5

About 2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile

2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112859839) has the molecular formula C18H14FN5 and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112859839
Molecular FormulaC18H14FN5
Molecular Weight319.34 g/mol
Exact Mass319.12
IUPAC Name2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(NCc2ccc(F)cc2)ncn1
InChIInChI=1S/C18H14FN5/c19-15-7-5-13(6-8-15)11-21-17-9-18(23-12-22-17)24-16-4-2-1-3-14(16)10-20/h1-9,12H,11H2,(H2,21,22,23,24)
InChIKeyYESJHPOCSQCXSQ-UHFFFAOYSA-N
XLogP3.84
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2,4-dimethylphenyl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859762
2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112872762
2-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112856641
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865526
4-N-(3-chlorophenyl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859776
6-N-benzyl-4-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112858817
4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192877
2-(2-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 109172648
2-[[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112857711
6-N-[(4-chlorophenyl)methyl]-4-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112860011
2-[[6-[4-(diethylamino)-2-methylanilino]pyrimidin-4-yl]amino]benzonitrile
CID 112867162
6-N-[(4-fluorophenyl)methyl]-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 115265801

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile (CID 112859839) is 2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccccc1Nc1cc(NCc2ccc(F)cc2)ncn1.
What is the InChIKey of 2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is YESJHPOCSQCXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5/c19-15-7-5-13(6-8-15)11-21-17-9-18(23-12-22-17)24-16-4-2-1-3-14(16)10-20/h1-9,12H,11H2,(H2,21,22,23,24).
What are the key properties of 2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile?
2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 319.34 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112859839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).