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

C21H24N4O2 — CID 166658238

IUPAC3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESCC(C)(C)COc1cc(C#N)cc(Nc2ncc3c(n2)CCCCC3=O)c1
InChIInChI=1S/C21H24N4O2/c1-21(2,3)13-27-16-9-14(11-22)8-15(10-16)24-20-23-12-17-18(25-20)6-4-5-7-19(17)26/h8-10,12H,4-7,13H2,1-3H3,(H,23,24,25)
InChIKeyDPFGHDFZHAIUAW-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.43
Rot. Bonds4

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

3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (PubChem CID 166658238) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
PubChem CID166658238
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
SMILESCC(C)(C)COc1cc(C#N)cc(Nc2ncc3c(n2)CCCCC3=O)c1
InChIInChI=1S/C21H24N4O2/c1-21(2,3)13-27-16-9-14(11-22)8-15(10-16)24-20-23-12-17-18(25-20)6-4-5-7-19(17)26/h8-10,12H,4-7,13H2,1-3H3,(H,23,24,25)
InChIKeyDPFGHDFZHAIUAW-UHFFFAOYSA-N
XLogP4.43
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile (CID 166658238) is 3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is CC(C)(C)COc1cc(C#N)cc(Nc2ncc3c(n2)CCCCC3=O)c1.
What is the InChIKey of 3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
The InChIKey is DPFGHDFZHAIUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-21(2,3)13-27-16-9-14(11-22)8-15(10-16)24-20-23-12-17-18(25-20)6-4-5-7-19(17)26/h8-10,12H,4-7,13H2,1-3H3,(H,23,24,25).
What are the key properties of 3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile?
3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile has a molecular weight of 364.45 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 166658238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).