4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile

C25H25N5O2S — CID 118515150

IUPAC4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CC4CC3CN4C)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H25N5O2S/c1-29-14-20-11-19(29)15-30(20)25-27-13-23(33-22-8-6-17(12-26)7-9-22)24(28-25)32-16-18-4-3-5-21(10-18)31-2/h3-10,13,19-20H,11,14-16H2,1-2H3
InChIKeyVPHGBIVBNMMOGW-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.98
Rot. Bonds7

About 4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile

4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515150) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515150
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CC4CC3CN4C)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H25N5O2S/c1-29-14-20-11-19(29)15-30(20)25-27-13-23(33-22-8-6-17(12-26)7-9-22)24(28-25)32-16-18-4-3-5-21(10-18)31-2/h3-10,13,19-20H,11,14-16H2,1-2H3
InChIKeyVPHGBIVBNMMOGW-UHFFFAOYSA-N
XLogP3.98
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515150) is 4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile is COc1cccc(COc2nc(N3CC4CC3CN4C)ncc2Sc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is VPHGBIVBNMMOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-29-14-20-11-19(29)15-30(20)25-27-13-23(33-22-8-6-17(12-26)7-9-22)24(28-25)32-16-18-4-3-5-21(10-18)31-2/h3-10,13,19-20H,11,14-16H2,1-2H3.
What are the key properties of 4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 459.58 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).