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

C19H17N5 — CID 112890395

IUPAC4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccc(CNc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C19H17N5/c1-14-2-4-16(5-3-14)13-22-18-10-11-21-19(24-18)23-17-8-6-15(12-20)7-9-17/h2-11H,13H2,1H3,(H2,21,22,23,24)
InChIKeyVOCHUPYGKFNXTA-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.01
Rot. Bonds5

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

4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112890395) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID112890395
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccc(CNc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C19H17N5/c1-14-2-4-16(5-3-14)13-22-18-10-11-21-19(24-18)23-17-8-6-15(12-20)7-9-17/h2-11H,13H2,1H3,(H2,21,22,23,24)
InChIKeyVOCHUPYGKFNXTA-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile (CID 112890395) is 4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile is Cc1ccc(CNc2ccnc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is VOCHUPYGKFNXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-14-2-4-16(5-3-14)13-22-18-10-11-21-19(24-18)23-17-8-6-15(12-20)7-9-17/h2-11H,13H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 315.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112890395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).