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

C18H18N4O2 — CID 166658258

IUPAC3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESCCOc1cc(C#N)cc(Nc2ncc3c(n2)CCCCC3=O)c1
InChIInChI=1S/C18H18N4O2/c1-2-24-14-8-12(10-19)7-13(9-14)21-18-20-11-15-16(22-18)5-3-4-6-17(15)23/h7-9,11H,2-6H2,1H3,(H,20,21,22)
InChIKeyYVAQOFWRFFCMMF-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.40
Rot. Bonds4

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

3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (PubChem CID 166658258) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
PubChem CID166658258
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESCCOc1cc(C#N)cc(Nc2ncc3c(n2)CCCCC3=O)c1
InChIInChI=1S/C18H18N4O2/c1-2-24-14-8-12(10-19)7-13(9-14)21-18-20-11-15-16(22-18)5-3-4-6-17(15)23/h7-9,11H,2-6H2,1H3,(H,20,21,22)
InChIKeyYVAQOFWRFFCMMF-UHFFFAOYSA-N
XLogP3.40
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (CID 166658258) is 3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is CCOc1cc(C#N)cc(Nc2ncc3c(n2)CCCCC3=O)c1.
What is the InChIKey of 3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is YVAQOFWRFFCMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-2-24-14-8-12(10-19)7-13(9-14)21-18-20-11-15-16(22-18)5-3-4-6-17(15)23/h7-9,11H,2-6H2,1H3,(H,20,21,22).
What are the key properties of 3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile has a molecular weight of 322.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 166658258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).