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

C19H16ClN5 — CID 90681289

IUPAC4-[[4-[(2-chlorophenyl)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C19H16ClN5/c1-22-18(15-4-2-3-5-16(15)20)17-10-11-23-19(25-17)24-14-8-6-13(12-21)7-9-14/h2-11,18,22H,1H3,(H,23,24,25)
InChIKeySRZWHYYVYAMHGU-UHFFFAOYSA-N
MW349.83 g/mol
LogP4.05
Rot. Bonds5

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

4-[[4-[(2-chlorophenyl)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 90681289) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is 4-[[4-[(2-chlorophenyl)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2-chlorophenyl)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID90681289
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC Name4-[[4-[(2-chlorophenyl)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C19H16ClN5/c1-22-18(15-4-2-3-5-16(15)20)17-10-11-23-19(25-17)24-14-8-6-13(12-21)7-9-14/h2-11,18,22H,1H3,(H,23,24,25)
InChIKeySRZWHYYVYAMHGU-UHFFFAOYSA-N
XLogP4.05
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 54.05
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)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(2-chlorophenyl)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 90681289) is 4-[[4-[(2-chlorophenyl)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(2-chlorophenyl)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(2-chlorophenyl)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is CNC(c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl.
What is the InChIKey of 4-[[4-[(2-chlorophenyl)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is SRZWHYYVYAMHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5/c1-22-18(15-4-2-3-5-16(15)20)17-10-11-23-19(25-17)24-14-8-6-13(12-21)7-9-14/h2-11,18,22H,1H3,(H,23,24,25).
What are the key properties of 4-[[4-[(2-chlorophenyl)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(2-chlorophenyl)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 349.83 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-chlorophenyl)-(methylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 90681289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).