2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile

C23H23BrN4 — CID 18691324

IUPAC2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile
SMILESCCN(c1nc(C)cc(-c2ccccc2C#N)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C23H23BrN4/c1-5-28(22-11-10-17(15(2)3)13-20(22)24)23-26-16(4)12-21(27-23)19-9-7-6-8-18(19)14-25/h6-13,15H,5H2,1-4H3
InChIKeyXBXPCVLAQZYCHL-UHFFFAOYSA-N
MW435.37 g/mol
LogP6.37
Rot. Bonds5

About 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile

2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile (PubChem CID 18691324) has the molecular formula C23H23BrN4 and a molecular weight of 435.37 g/mol. Its IUPAC name is 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile
PubChem CID18691324
Molecular FormulaC23H23BrN4
Molecular Weight435.37 g/mol
Exact Mass434.11
IUPAC Name2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile
SMILESCCN(c1nc(C)cc(-c2ccccc2C#N)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C23H23BrN4/c1-5-28(22-11-10-17(15(2)3)13-20(22)24)23-26-16(4)12-21(27-23)19-9-7-6-8-18(19)14-25/h6-13,15H,5H2,1-4H3
InChIKeyXBXPCVLAQZYCHL-UHFFFAOYSA-N
XLogP6.37
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile (CID 18691324) is 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile is CCN(c1nc(C)cc(-c2ccccc2C#N)n1)c1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile?
The InChIKey is XBXPCVLAQZYCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4/c1-5-28(22-11-10-17(15(2)3)13-20(22)24)23-26-16(4)12-21(27-23)19-9-7-6-8-18(19)14-25/h6-13,15H,5H2,1-4H3.
What are the key properties of 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile?
2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile has a molecular weight of 435.37 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-N-ethyl-4-propan-2-ylanilino)-6-methylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 18691324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).