4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile

C20H18ClN5 — CID 90681292

IUPAC4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCCNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C20H18ClN5/c1-2-23-19(16-5-3-4-6-17(16)21)18-11-12-24-20(26-18)25-15-9-7-14(13-22)8-10-15/h3-12,19,23H,2H2,1H3,(H,24,25,26)
InChIKeyVFRFJCDKCCUDIE-UHFFFAOYSA-N
MW363.85 g/mol
LogP4.44
Rot. Bonds6

About 4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 90681292) has the molecular formula C20H18ClN5 and a molecular weight of 363.85 g/mol. Its IUPAC name is 4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID90681292
Molecular FormulaC20H18ClN5
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCCNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C20H18ClN5/c1-2-23-19(16-5-3-4-6-17(16)21)18-11-12-24-20(26-18)25-15-9-7-14(13-22)8-10-15/h3-12,19,23H,2H2,1H3,(H,24,25,26)
InChIKeyVFRFJCDKCCUDIE-UHFFFAOYSA-N
XLogP4.44
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 90681292) is 4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is CCNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl.
What is the InChIKey of 4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is VFRFJCDKCCUDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5/c1-2-23-19(16-5-3-4-6-17(16)21)18-11-12-24-20(26-18)25-15-9-7-14(13-22)8-10-15/h3-12,19,23H,2H2,1H3,(H,24,25,26).
What are the key properties of 4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 363.85 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-chlorophenyl)-(ethylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 90681292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).