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

C23H26N4O2 — CID 166658242

IUPAC3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCC2CCCCC2)c1
InChIInChI=1S/C23H26N4O2/c24-13-17-10-18(12-19(11-17)29-15-16-6-2-1-3-7-16)26-23-25-14-20-21(27-23)8-4-5-9-22(20)28/h10-12,14,16H,1-9,15H2,(H,25,26,27)
InChIKeyBGKWBWWLOUTPBQ-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.96
Rot. Bonds5

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

3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (PubChem CID 166658242) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
PubChem CID166658242
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCC2CCCCC2)c1
InChIInChI=1S/C23H26N4O2/c24-13-17-10-18(12-19(11-17)29-15-16-6-2-1-3-7-16)26-23-25-14-20-21(27-23)8-4-5-9-22(20)28/h10-12,14,16H,1-9,15H2,(H,25,26,27)
InChIKeyBGKWBWWLOUTPBQ-UHFFFAOYSA-N
XLogP4.96
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (CID 166658242) is 3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is N#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCC2CCCCC2)c1.
What is the InChIKey of 3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is BGKWBWWLOUTPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c24-13-17-10-18(12-19(11-17)29-15-16-6-2-1-3-7-16)26-23-25-14-20-21(27-23)8-4-5-9-22(20)28/h10-12,14,16H,1-9,15H2,(H,25,26,27).
What are the key properties of 3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile has a molecular weight of 390.49 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 166658242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).