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

C21H20ClN5 — CID 90681295

IUPAC4-[[4-[(2-chlorophenyl)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCCCNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C21H20ClN5/c1-2-12-24-20(17-5-3-4-6-18(17)22)19-11-13-25-21(27-19)26-16-9-7-15(14-23)8-10-16/h3-11,13,20,24H,2,12H2,1H3,(H,25,26,27)
InChIKeyTYICNVATHXCFCE-UHFFFAOYSA-N
MW377.88 g/mol
LogP4.83
Rot. Bonds7

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

4-[[4-[(2-chlorophenyl)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 90681295) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is 4-[[4-[(2-chlorophenyl)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2-chlorophenyl)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID90681295
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name4-[[4-[(2-chlorophenyl)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCCCNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C21H20ClN5/c1-2-12-24-20(17-5-3-4-6-18(17)22)19-11-13-25-21(27-19)26-16-9-7-15(14-23)8-10-16/h3-11,13,20,24H,2,12H2,1H3,(H,25,26,27)
InChIKeyTYICNVATHXCFCE-UHFFFAOYSA-N
XLogP4.83
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 54.83
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)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(2-chlorophenyl)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 90681295) is 4-[[4-[(2-chlorophenyl)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(2-chlorophenyl)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(2-chlorophenyl)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is CCCNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl.
What is the InChIKey of 4-[[4-[(2-chlorophenyl)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is TYICNVATHXCFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5/c1-2-12-24-20(17-5-3-4-6-18(17)22)19-11-13-25-21(27-19)26-16-9-7-15(14-23)8-10-16/h3-11,13,20,24H,2,12H2,1H3,(H,25,26,27).
What are the key properties of 4-[[4-[(2-chlorophenyl)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(2-chlorophenyl)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 377.88 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-chlorophenyl)-(propylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 90681295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).