3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile

C19H17N5 — CID 112859405

IUPAC3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCC(Nc1cc(Nc2cccc(C#N)c2)ncn1)c1ccccc1
InChIInChI=1S/C19H17N5/c1-14(16-7-3-2-4-8-16)23-18-11-19(22-13-21-18)24-17-9-5-6-15(10-17)12-20/h2-11,13-14H,1H3,(H2,21,22,23,24)
InChIKeyUNQJDFBTPTWTQN-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.26
Rot. Bonds5

About 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile

3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112859405) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112859405
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCC(Nc1cc(Nc2cccc(C#N)c2)ncn1)c1ccccc1
InChIInChI=1S/C19H17N5/c1-14(16-7-3-2-4-8-16)23-18-11-19(22-13-21-18)24-17-9-5-6-15(10-17)12-20/h2-11,13-14H,1H3,(H2,21,22,23,24)
InChIKeyUNQJDFBTPTWTQN-UHFFFAOYSA-N
XLogP4.26
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
methyl 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzoate
CID 112859383
6-N-(2,6-dimethylphenyl)-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112859346
3-[[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866899
3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866576
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
N-[4-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112859381
6-[1-(3-cyanophenyl)ethylamino]pyridine-3-carbonitrile
CID 133333165
3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112857543
3-[[6-(4-bromo-2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112867017
1-(3-cyanophenyl)-3-[4-(1-phenylethylamino)phenyl]urea
CID 60563611
3-[[6-(2-ethyl-6-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112865499

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112859405) is 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile is CC(Nc1cc(Nc2cccc(C#N)c2)ncn1)c1ccccc1.
What is the InChIKey of 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is UNQJDFBTPTWTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-14(16-7-3-2-4-8-16)23-18-11-19(22-13-21-18)24-17-9-5-6-15(10-17)12-20/h2-11,13-14H,1H3,(H2,21,22,23,24).
What are the key properties of 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile?
3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-phenylethylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112859405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).