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

C21H22N4O2 — CID 166658330

IUPAC3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCC2CCC2)c1
InChIInChI=1S/C21H22N4O2/c22-11-15-8-16(10-17(9-15)27-13-14-4-3-5-14)24-21-23-12-18-19(25-21)6-1-2-7-20(18)26/h8-10,12,14H,1-7,13H2,(H,23,24,25)
InChIKeyLNIVZZSQFOLNLC-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.18
Rot. Bonds5

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

3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (PubChem CID 166658330) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
PubChem CID166658330
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCC2CCC2)c1
InChIInChI=1S/C21H22N4O2/c22-11-15-8-16(10-17(9-15)27-13-14-4-3-5-14)24-21-23-12-18-19(25-21)6-1-2-7-20(18)26/h8-10,12,14H,1-7,13H2,(H,23,24,25)
InChIKeyLNIVZZSQFOLNLC-UHFFFAOYSA-N
XLogP4.18
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (CID 166658330) is 3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is N#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCC2CCC2)c1.
What is the InChIKey of 3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is LNIVZZSQFOLNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c22-11-15-8-16(10-17(9-15)27-13-14-4-3-5-14)24-21-23-12-18-19(25-21)6-1-2-7-20(18)26/h8-10,12,14H,1-7,13H2,(H,23,24,25).
What are the key properties of 3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile has a molecular weight of 362.43 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 166658330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).