4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile

C18H14ClN5 — CID 122190938

IUPAC4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(NCc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C18H14ClN5/c19-15-3-1-2-14(10-15)12-22-17-8-9-21-18(24-17)23-16-6-4-13(11-20)5-7-16/h1-10H,12H2,(H2,21,22,23,24)
InChIKeyUIMJDZAUFISWPN-UHFFFAOYSA-N
MW335.80 g/mol
LogP4.36
Rot. Bonds5

About 4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 122190938) has the molecular formula C18H14ClN5 and a molecular weight of 335.80 g/mol. Its IUPAC name is 4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID122190938
Molecular FormulaC18H14ClN5
Molecular Weight335.80 g/mol
Exact Mass335.09
IUPAC Name4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(NCc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C18H14ClN5/c19-15-3-1-2-14(10-15)12-22-17-8-9-21-18(24-17)23-16-6-4-13(11-20)5-7-16/h1-10H,12H2,(H2,21,22,23,24)
InChIKeyUIMJDZAUFISWPN-UHFFFAOYSA-N
XLogP4.36
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile (CID 122190938) is 4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(NCc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is UIMJDZAUFISWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5/c19-15-3-1-2-14(10-15)12-22-17-8-9-21-18(24-17)23-16-6-4-13(11-20)5-7-16/h1-10H,12H2,(H2,21,22,23,24).
What are the key properties of 4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 335.80 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 122190938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).