4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile

C20H18N4O2 — CID 71740451

IUPAC4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCOCCc1ccc(Oc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C20H18N4O2/c1-25-13-11-15-4-8-18(9-5-15)26-19-10-12-22-20(24-19)23-17-6-2-16(14-21)3-7-17/h2-10,12H,11,13H2,1H3,(H,22,23,24)
InChIKeySVTHTUGDZYKCIN-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.07
Rot. Bonds7

About 4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 71740451) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile
PubChem CID71740451
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCOCCc1ccc(Oc2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C20H18N4O2/c1-25-13-11-15-4-8-18(9-5-15)26-19-10-12-22-20(24-19)23-17-6-2-16(14-21)3-7-17/h2-10,12H,11,13H2,1H3,(H,22,23,24)
InChIKeySVTHTUGDZYKCIN-UHFFFAOYSA-N
XLogP4.07
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[4-(2-methoxyethyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 71740683
4-(4-fluorophenoxy)-N-[4-(2-methoxyethoxy)phenyl]pyrimidin-2-amine
CID 56575483
4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile
CID 25115206
6-[4-(2-methoxyethyl)phenoxy]pyridine-3-carbonitrile
CID 43244931
4-[(4-quinolin-7-yloxypyrimidin-2-yl)amino]benzonitrile
CID 46831749
4-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112892516
4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine
CID 133398012
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile
CID 155566782
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 155526389
2-chloro-6-[4-(2-methoxyethyl)phenoxy]pyridine-4-carbonitrile
CID 83074306
4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile
CID 76579643

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile (CID 71740451) is 4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile is COCCc1ccc(Oc2ccnc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is SVTHTUGDZYKCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-25-13-11-15-4-8-18(9-5-15)26-19-10-12-22-20(24-19)23-17-6-2-16(14-21)3-7-17/h2-10,12H,11,13H2,1H3,(H,22,23,24).
What are the key properties of 4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 346.39 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71740451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).