6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione

C21H25N9O4 — CID 91578535

About 6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 91578535) has the molecular formula C21H25N9O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is 6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 91578535
• Molecular Formula: C21H25N9O4
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.20
• IUPAC Name: 6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: C/C(=N\c1c(N)n(C)c(=O)n(C)c1=O)c1cccc(/C(C)=N/c2c(N)n(C)c(=O)n(C)c2=O)n1
• InChI: InChI=1S/C21H25N9O4/c1-10(24-14-16(22)27(3)20(33)29(5)18(14)31)12-8-7-9-13(26-12)11(2)25-15-17(23)28(4)21(34)30(6)19(15)32/h7-9H,22-23H2,1-6H3/b24-10+,25-11+
• InChIKey: ARZVFMVFRLPRJN-JTZQCBLNSA-N
• XLogP: -0.68
• TPSA: 177.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione (CID 91578535) is 6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione is C/C(=N\c1c(N)n(C)c(=O)n(C)c1=O)c1cccc(/C(C)=N/c2c(N)n(C)c(=O)n(C)c2=O)n1.

What is the InChIKey of 6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is ARZVFMVFRLPRJN-JTZQCBLNSA-N. The full InChI is InChI=1S/C21H25N9O4/c1-10(24-14-16(22)27(3)20(33)29(5)18(14)31)12-8-7-9-13(26-12)11(2)25-15-17(23)28(4)21(34)30(6)19(15)32/h7-9H,22-23H2,1-6H3/b24-10+,25-11+.

What are the key properties of 6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione?

6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 467.49 g/mol, XLogP of -0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[1-[6-[N-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 91578535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).