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

C23H20N4O3 — CID 166658244

IUPAC3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESCOc1ccc(Oc2cc(C#N)cc(Nc3ncc4c(n3)CCCCC4=O)c2)cc1
InChIInChI=1S/C23H20N4O3/c1-29-17-6-8-18(9-7-17)30-19-11-15(13-24)10-16(12-19)26-23-25-14-20-21(27-23)4-2-3-5-22(20)28/h6-12,14H,2-5H2,1H3,(H,25,26,27)
InChIKeyMSFWMLSVKDQSLU-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.80
Rot. Bonds5

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

3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (PubChem CID 166658244) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
PubChem CID166658244
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESCOc1ccc(Oc2cc(C#N)cc(Nc3ncc4c(n3)CCCCC4=O)c2)cc1
InChIInChI=1S/C23H20N4O3/c1-29-17-6-8-18(9-7-17)30-19-11-15(13-24)10-16(12-19)26-23-25-14-20-21(27-23)4-2-3-5-22(20)28/h6-12,14H,2-5H2,1H3,(H,25,26,27)
InChIKeyMSFWMLSVKDQSLU-UHFFFAOYSA-N
XLogP4.80
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (CID 166658244) is 3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is COc1ccc(Oc2cc(C#N)cc(Nc3ncc4c(n3)CCCCC4=O)c2)cc1.
What is the InChIKey of 3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is MSFWMLSVKDQSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-29-17-6-8-18(9-7-17)30-19-11-15(13-24)10-16(12-19)26-23-25-14-20-21(27-23)4-2-3-5-22(20)28/h6-12,14H,2-5H2,1H3,(H,25,26,27).
What are the key properties of 3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile has a molecular weight of 400.44 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 166658244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).