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

C23H19FN4O2 — CID 166658286

IUPAC3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C23H19FN4O2/c24-17-7-5-15(6-8-17)14-30-19-10-16(12-25)9-18(11-19)27-23-26-13-20-21(28-23)3-1-2-4-22(20)29/h5-11,13H,1-4,14H2,(H,26,27,28)
InChIKeyIFICDFMEKINAGY-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.72
Rot. Bonds5

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

3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (PubChem CID 166658286) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
PubChem CID166658286
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCc2ccc(F)cc2)c1
InChIInChI=1S/C23H19FN4O2/c24-17-7-5-15(6-8-17)14-30-19-10-16(12-25)9-18(11-19)27-23-26-13-20-21(28-23)3-1-2-4-22(20)29/h5-11,13H,1-4,14H2,(H,26,27,28)
InChIKeyIFICDFMEKINAGY-UHFFFAOYSA-N
XLogP4.72
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (CID 166658286) is 3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is N#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCc2ccc(F)cc2)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is IFICDFMEKINAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c24-17-7-5-15(6-8-17)14-30-19-10-16(12-25)9-18(11-19)27-23-26-13-20-21(28-23)3-1-2-4-22(20)29/h5-11,13H,1-4,14H2,(H,26,27,28).
What are the key properties of 3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile has a molecular weight of 402.43 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 166658286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).