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

C22H24N4O3 — CID 166658239

IUPAC3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCC2CCOCC2)c1
InChIInChI=1S/C22H24N4O3/c23-12-16-9-17(11-18(10-16)29-14-15-5-7-28-8-6-15)25-22-24-13-19-20(26-22)3-1-2-4-21(19)27/h9-11,13,15H,1-8,14H2,(H,24,25,26)
InChIKeyTXNYOPMFTPPQPW-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.81
Rot. Bonds5

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

3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (PubChem CID 166658239) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
PubChem CID166658239
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCC2CCOCC2)c1
InChIInChI=1S/C22H24N4O3/c23-12-16-9-17(11-18(10-16)29-14-15-5-7-28-8-6-15)25-22-24-13-19-20(26-22)3-1-2-4-21(19)27/h9-11,13,15H,1-8,14H2,(H,24,25,26)
InChIKeyTXNYOPMFTPPQPW-UHFFFAOYSA-N
XLogP3.81
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (CID 166658239) is 3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is N#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCC2CCOCC2)c1.
What is the InChIKey of 3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is TXNYOPMFTPPQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c23-12-16-9-17(11-18(10-16)29-14-15-5-7-28-8-6-15)25-22-24-13-19-20(26-22)3-1-2-4-21(19)27/h9-11,13,15H,1-8,14H2,(H,24,25,26).
What are the key properties of 3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile has a molecular weight of 392.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 166658239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).