3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile

C18H20N4O — CID 71995787

IUPAC3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile
SMILESCc1ccc(C2OCCCC2CNc2nccnc2C#N)cc1
InChIInChI=1S/C18H20N4O/c1-13-4-6-14(7-5-13)17-15(3-2-10-23-17)12-22-18-16(11-19)20-8-9-21-18/h4-9,15,17H,2-3,10,12H2,1H3,(H,21,22)
InChIKeyFORDXUGXDOYJIL-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.24
Rot. Bonds4

About 3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile

3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile (PubChem CID 71995787) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile
PubChem CID71995787
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile
SMILESCc1ccc(C2OCCCC2CNc2nccnc2C#N)cc1
InChIInChI=1S/C18H20N4O/c1-13-4-6-14(7-5-13)17-15(3-2-10-23-17)12-22-18-16(11-19)20-8-9-21-18/h4-9,15,17H,2-3,10,12H2,1H3,(H,21,22)
InChIKeyFORDXUGXDOYJIL-UHFFFAOYSA-N
XLogP3.24
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile (CID 71995787) is 3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile is Cc1ccc(C2OCCCC2CNc2nccnc2C#N)cc1.
What is the InChIKey of 3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile?
The InChIKey is FORDXUGXDOYJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13-4-6-14(7-5-13)17-15(3-2-10-23-17)12-22-18-16(11-19)20-8-9-21-18/h4-9,15,17H,2-3,10,12H2,1H3,(H,21,22).
What are the key properties of 3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile?
3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile has a molecular weight of 308.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 71995787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).