4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile

C19H14BrClN4 — CID 86580223

IUPAC4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C(Cl)c2ccc(Br)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H14BrClN4/c1-12-10-17(18(21)14-4-6-15(20)7-5-14)25-19(23-12)24-16-8-2-13(11-22)3-9-16/h2-10,18H,1H3,(H,23,24,25)
InChIKeyIAFQCKCOYJQLEZ-UHFFFAOYSA-N
MW413.71 g/mol
LogP5.49
Rot. Bonds4

About 4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 86580223) has the molecular formula C19H14BrClN4 and a molecular weight of 413.71 g/mol. Its IUPAC name is 4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID86580223
Molecular FormulaC19H14BrClN4
Molecular Weight413.71 g/mol
Exact Mass412.01
IUPAC Name4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C(Cl)c2ccc(Br)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H14BrClN4/c1-12-10-17(18(21)14-4-6-15(20)7-5-14)25-19(23-12)24-16-8-2-13(11-22)3-9-16/h2-10,18H,1H3,(H,23,24,25)
InChIKeyIAFQCKCOYJQLEZ-UHFFFAOYSA-N
XLogP5.49
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.71
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 86580223) is 4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(C(Cl)c2ccc(Br)cc2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is IAFQCKCOYJQLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN4/c1-12-10-17(18(21)14-4-6-15(20)7-5-14)25-19(23-12)24-16-8-2-13(11-22)3-9-16/h2-10,18H,1H3,(H,23,24,25).
What are the key properties of 4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 413.71 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-bromophenyl)-chloromethyl]-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 86580223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).