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

C24H22N4O2 — CID 166658243

IUPAC3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCCc2ccccc2)c1
InChIInChI=1S/C24H22N4O2/c25-15-18-12-19(14-20(13-18)30-11-10-17-6-2-1-3-7-17)27-24-26-16-21-22(28-24)8-4-5-9-23(21)29/h1-3,6-7,12-14,16H,4-5,8-11H2,(H,26,27,28)
InChIKeyMDOZJXWHTWMPMC-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.62
Rot. Bonds6

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

3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile (PubChem CID 166658243) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile.

Molecular Properties

Compound Name3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile
PubChem CID166658243
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCCc2ccccc2)c1
InChIInChI=1S/C24H22N4O2/c25-15-18-12-19(14-20(13-18)30-11-10-17-6-2-1-3-7-17)27-24-26-16-21-22(28-24)8-4-5-9-23(21)29/h1-3,6-7,12-14,16H,4-5,8-11H2,(H,26,27,28)
InChIKeyMDOZJXWHTWMPMC-UHFFFAOYSA-N
XLogP4.62
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile?
The IUPAC name of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile (CID 166658243) is 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile.
What is the SMILES notation for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile?
The canonical SMILES for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile is N#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OCCc2ccccc2)c1.
What is the InChIKey of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile?
The InChIKey is MDOZJXWHTWMPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c25-15-18-12-19(14-20(13-18)30-11-10-17-6-2-1-3-7-17)27-24-26-16-21-22(28-24)8-4-5-9-23(21)29/h1-3,6-7,12-14,16H,4-5,8-11H2,(H,26,27,28).
What are the key properties of 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile?
3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile has a molecular weight of 398.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile is sourced from PubChem (CID 166658243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).