2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

C19H17N7O — CID 156534577

IUPAC2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#Cc1cccc(-c2cc(N3CCN4CCN(C#N)CC4C3=O)ncn2)c1
InChIInChI=1S/C19H17N7O/c20-10-14-2-1-3-15(8-14)16-9-18(23-13-22-16)26-7-6-25-5-4-24(12-21)11-17(25)19(26)27/h1-3,8-9,13,17H,4-7,11H2
InChIKeyJJGBYDKAIMBJTH-UHFFFAOYSA-N
MW359.39 g/mol
LogP0.83
Rot. Bonds2

About 2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (PubChem CID 156534577) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.

Molecular Properties

Compound Name2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
PubChem CID156534577
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#Cc1cccc(-c2cc(N3CCN4CCN(C#N)CC4C3=O)ncn2)c1
InChIInChI=1S/C19H17N7O/c20-10-14-2-1-3-15(8-14)16-9-18(23-13-22-16)26-7-6-25-5-4-24(12-21)11-17(25)19(26)27/h1-3,8-9,13,17H,4-7,11H2
InChIKeyJJGBYDKAIMBJTH-UHFFFAOYSA-N
XLogP0.83
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534755
1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534649
1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534688
(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534665
2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
CID 155229705
3-(6-chloropyrimidin-4-yl)benzonitrile
CID 19988636
1-oxo-2-(4-phenoxyphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534656
(9aR)-1-oxo-2-(6-spiro[1,2-dihydroindazole-3,1'-cyclooctane]-4-ylpyridazin-3-yl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156559128
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534704
(3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile
CID 175561345
2-[5-[2-(3-cyanophenyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carbonitrile
CID 155211397
1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980961

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The IUPAC name of 2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (CID 156534577) is 2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.
What is the SMILES notation for 2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The canonical SMILES for 2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is N#Cc1cccc(-c2cc(N3CCN4CCN(C#N)CC4C3=O)ncn2)c1.
What is the InChIKey of 2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The InChIKey is JJGBYDKAIMBJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O/c20-10-14-2-1-3-15(8-14)16-9-18(23-13-22-16)26-7-6-25-5-4-24(12-21)11-17(25)19(26)27/h1-3,8-9,13,17H,4-7,11H2.
What are the key properties of 2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile has a molecular weight of 359.39 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is sourced from PubChem (CID 156534577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).