3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile

C20H18N4O2 — CID 3232815

IUPAC3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(CNc2cc(-c3cccc(C#N)c3)ncn2)c(OC)c1
InChIInChI=1S/C20H18N4O2/c1-25-17-7-6-16(19(9-17)26-2)12-22-20-10-18(23-13-24-20)15-5-3-4-14(8-15)11-21/h3-10,13H,12H2,1-2H3,(H,22,23,24)
InChIKeyVRFJPKSDXDTARK-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.64
Rot. Bonds6

About 3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile

3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile (PubChem CID 3232815) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile
PubChem CID3232815
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(CNc2cc(-c3cccc(C#N)c3)ncn2)c(OC)c1
InChIInChI=1S/C20H18N4O2/c1-25-17-7-6-16(19(9-17)26-2)12-22-20-10-18(23-13-24-20)15-5-3-4-14(8-15)11-21/h3-10,13H,12H2,1-2H3,(H,22,23,24)
InChIKeyVRFJPKSDXDTARK-UHFFFAOYSA-N
XLogP3.64
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile (CID 3232815) is 3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile is COc1ccc(CNc2cc(-c3cccc(C#N)c3)ncn2)c(OC)c1.
What is the InChIKey of 3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile?
The InChIKey is VRFJPKSDXDTARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-25-17-7-6-16(19(9-17)26-2)12-22-20-10-18(23-13-24-20)15-5-3-4-14(8-15)11-21/h3-10,13H,12H2,1-2H3,(H,22,23,24).
What are the key properties of 3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile?
3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 3232815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).