(Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide

C19H20N8O — CID 139357941

IUPAC(Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide
SMILES[H]/N=C(C#N)/C=C\c1ncc(-c2cc(N3CCN4C(=O)CCCC4C3)ncn2)[nH]1
InChIInChI=1S/C19H20N8O/c20-9-13(21)4-5-17-22-10-16(25-17)15-8-18(24-12-23-15)26-6-7-27-14(11-26)2-1-3-19(27)28/h4-5,8,10,12,14,21H,1-3,6-7,11H2,(H,22,25)/b5-4-,21-13-
InChIKeyJIFSJQFZTSPBNW-CZTKXBDGSA-N
MW376.42 g/mol
LogP1.62
Rot. Bonds4

About (Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide

(Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide (PubChem CID 139357941) has the molecular formula C19H20N8O and a molecular weight of 376.42 g/mol. Its IUPAC name is (Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide.

Molecular Properties

Compound Name(Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide
PubChem CID139357941
Molecular FormulaC19H20N8O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name(Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide
SMILES[H]/N=C(C#N)/C=C\c1ncc(-c2cc(N3CCN4C(=O)CCCC4C3)ncn2)[nH]1
InChIInChI=1S/C19H20N8O/c20-9-13(21)4-5-17-22-10-16(25-17)15-8-18(24-12-23-15)26-6-7-27-14(11-26)2-1-3-19(27)28/h4-5,8,10,12,14,21H,1-3,6-7,11H2,(H,22,25)/b5-4-,21-13-
InChIKeyJIFSJQFZTSPBNW-CZTKXBDGSA-N
XLogP1.62
TPSA125.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide?
The IUPAC name of (Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide (CID 139357941) is (Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide.
What is the SMILES notation for (Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide?
The canonical SMILES for (Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide is [H]/N=C(C#N)/C=C\c1ncc(-c2cc(N3CCN4C(=O)CCCC4C3)ncn2)[nH]1.
What is the InChIKey of (Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide?
The InChIKey is JIFSJQFZTSPBNW-CZTKXBDGSA-N. The full InChI is InChI=1S/C19H20N8O/c20-9-13(21)4-5-17-22-10-16(25-17)15-8-18(24-12-23-15)26-6-7-27-14(11-26)2-1-3-19(27)28/h4-5,8,10,12,14,21H,1-3,6-7,11H2,(H,22,25)/b5-4-,21-13-.
What are the key properties of (Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide?
(Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide has a molecular weight of 376.42 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[6-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]prop-2-enimidoyl cyanide is sourced from PubChem (CID 139357941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).