4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine

C13H21N5 — CID 138599316

IUPAC4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine
SMILESCCC1CN(C)C=CN1C1=N/C(=N/C)NCC=C1
InChIInChI=1S/C13H21N5/c1-4-11-10-17(3)8-9-18(11)12-6-5-7-15-13(14-2)16-12/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,14,15)
InChIKeyIOSKTFGITLOCFK-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.03
Rot. Bonds1

About 4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine

4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine (PubChem CID 138599316) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine.

Molecular Properties

Compound Name4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine
PubChem CID138599316
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine
SMILESCCC1CN(C)C=CN1C1=N/C(=N/C)NCC=C1
InChIInChI=1S/C13H21N5/c1-4-11-10-17(3)8-9-18(11)12-6-5-7-15-13(14-2)16-12/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,14,15)
InChIKeyIOSKTFGITLOCFK-UHFFFAOYSA-N
XLogP1.03
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine?
The IUPAC name of 4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine (CID 138599316) is 4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine.
What is the SMILES notation for 4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine?
The canonical SMILES for 4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine is CCC1CN(C)C=CN1C1=N/C(=N/C)NCC=C1.
What is the InChIKey of 4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine?
The InChIKey is IOSKTFGITLOCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-4-11-10-17(3)8-9-18(11)12-6-5-7-15-13(14-2)16-12/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,14,15).
What are the key properties of 4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine?
4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine has a molecular weight of 247.35 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-4-methyl-2,3-dihydropyrazin-1-yl)-N-methyl-1,7-dihydro-1,3-diazepin-2-imine is sourced from PubChem (CID 138599316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).