3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile

C23H15F5N4O2 — CID 166658321

IUPAC3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C23H15F5N4O2/c24-18-15(19(25)21(27)22(28)20(18)26)10-34-13-6-11(8-29)5-12(7-13)31-23-30-9-14-16(32-23)3-1-2-4-17(14)33/h5-7,9H,1-4,10H2,(H,30,31,32)
InChIKeyAMOZHDCZERPSFD-UHFFFAOYSA-N
MW474.39 g/mol
LogP5.28
Rot. Bonds5

About 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile

3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile (PubChem CID 166658321) has the molecular formula C23H15F5N4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile
PubChem CID166658321
Molecular FormulaC23H15F5N4O2
Molecular Weight474.39 g/mol
Exact Mass474.11
IUPAC Name3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C23H15F5N4O2/c24-18-15(19(25)21(27)22(28)20(18)26)10-34-13-6-11(8-29)5-12(7-13)31-23-30-9-14-16(32-23)3-1-2-4-17(14)33/h5-7,9H,1-4,10H2,(H,30,31,32)
InChIKeyAMOZHDCZERPSFD-UHFFFAOYSA-N
XLogP5.28
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile?
The IUPAC name of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile (CID 166658321) is 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile.
What is the SMILES notation for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile?
The canonical SMILES for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile is N#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile?
The InChIKey is AMOZHDCZERPSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N4O2/c24-18-15(19(25)21(27)22(28)20(18)26)10-34-13-6-11(8-29)5-12(7-13)31-23-30-9-14-16(32-23)3-1-2-4-17(14)33/h5-7,9H,1-4,10H2,(H,30,31,32).
What are the key properties of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile?
3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile has a molecular weight of 474.39 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile is sourced from PubChem (CID 166658321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).