4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile

C27H21N5O2 — CID 76579643

IUPAC4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Oc3ccc4c(c3)CCC4=NOCc3ccccc3)n2)cc1
InChIInChI=1S/C27H21N5O2/c28-17-19-6-9-22(10-7-19)30-27-29-15-14-26(31-27)34-23-11-12-24-21(16-23)8-13-25(24)32-33-18-20-4-2-1-3-5-20/h1-7,9-12,14-16H,8,13,18H2,(H,29,30,31)
InChIKeyDXFKERNQGYLWSU-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.75
Rot. Bonds7

About 4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 76579643) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile
PubChem CID76579643
Molecular FormulaC27H21N5O2
Molecular Weight447.50 g/mol
Exact Mass447.17
IUPAC Name4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Oc3ccc4c(c3)CCC4=NOCc3ccccc3)n2)cc1
InChIInChI=1S/C27H21N5O2/c28-17-19-6-9-22(10-7-19)30-27-29-15-14-26(31-27)34-23-11-12-24-21(16-23)8-13-25(24)32-33-18-20-4-2-1-3-5-20/h1-7,9-12,14-16H,8,13,18H2,(H,29,30,31)
InChIKeyDXFKERNQGYLWSU-UHFFFAOYSA-N
XLogP5.75
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-quinolin-7-yloxypyrimidin-2-yl)amino]benzonitrile
CID 46831749
4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile
CID 25115206
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile
CID 155566782
4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 71740451
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 155526389
4-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 112900070
N-(4-phenylmethoxyphenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884582
4-[[4-(2,3-dihydroindol-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112902261
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile
CID 155561673
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967
4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
CID 11754041

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile (CID 76579643) is 4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Oc3ccc4c(c3)CCC4=NOCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is DXFKERNQGYLWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2/c28-17-19-6-9-22(10-7-19)30-27-29-15-14-26(31-27)34-23-11-12-24-21(16-23)8-13-25(24)32-33-18-20-4-2-1-3-5-20/h1-7,9-12,14-16H,8,13,18H2,(H,29,30,31).
What are the key properties of 4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 447.50 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1-phenylmethoxyimino-2,3-dihydroinden-5-yl)oxy]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 76579643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).