4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide

C21H22N8O — CID 143437608

About 4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide

4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide (PubChem CID 143437608) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide
• PubChem CID: 143437608
• Molecular Formula: C21H22N8O
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.19
• IUPAC Name: 4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide
• SMILES: [H]/N=C/N=C(\N)c1ccc(Nc2nccc(-c3c(C)c4n(c3C)CCNC4=O)n2)cc1
• InChI: InChI=1S/C21H22N8O/c1-12-17(13(2)29-10-9-24-20(30)18(12)29)16-7-8-25-21(28-16)27-15-5-3-14(4-6-15)19(23)26-11-22/h3-8,11H,9-10H2,1-2H3,(H,24,30)(H3,22,23,26)(H,25,27,28)
• InChIKey: KBLXNTCCSYSUTL-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 134.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide?

The IUPAC name of 4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide (CID 143437608) is 4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide.

What is the SMILES notation for 4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide?

The canonical SMILES for 4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide is [H]/N=C/N=C(\N)c1ccc(Nc2nccc(-c3c(C)c4n(c3C)CCNC4=O)n2)cc1.

What is the InChIKey of 4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide?

The InChIKey is KBLXNTCCSYSUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-12-17(13(2)29-10-9-24-20(30)18(12)29)16-7-8-25-21(28-16)27-15-5-3-14(4-6-15)19(23)26-11-22/h3-8,11H,9-10H2,1-2H3,(H,24,30)(H3,22,23,26)(H,25,27,28).

What are the key properties of 4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide?

4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide has a molecular weight of 402.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N'-methanimidoylbenzenecarboximidamide is sourced from PubChem (CID 143437608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).