2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid

C26H26N8O9 — CID 22102680

About 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid

2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid (PubChem CID 22102680) has the molecular formula C26H26N8O9 and a molecular weight of 594.54 g/mol. Its IUPAC name is 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid
• PubChem CID: 22102680
• Molecular Formula: C26H26N8O9
• Molecular Weight: 594.54 g/mol
• Exact Mass: 594.18
• IUPAC Name: 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)(C)OC(=O)c1ccc(C#N)cc1Oc1nc(Oc2cccc(N=C(N)N)c2)nc(NC(CO)C(=O)O)c1[N+](=O)[O-]
• InChI: InChI=1S/C26H26N8O9/c1-26(2,3)43-23(38)16-8-7-13(11-27)9-18(16)42-21-19(34(39)40)20(31-17(12-35)22(36)37)32-25(33-21)41-15-6-4-5-14(10-15)30-24(28)29/h4-10,17,35H,12H2,1-3H3,(H,36,37)(H4,28,29,30)(H,31,32,33)
• InChIKey: PZMSVFPMCQREJM-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 271.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.54
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid (CID 22102680) is 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid is CC(C)(C)OC(=O)c1ccc(C#N)cc1Oc1nc(Oc2cccc(N=C(N)N)c2)nc(NC(CO)C(=O)O)c1[N+](=O)[O-].

What is the InChIKey of 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid?

The InChIKey is PZMSVFPMCQREJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O9/c1-26(2,3)43-23(38)16-8-7-13(11-27)9-18(16)42-21-19(34(39)40)20(31-17(12-35)22(36)37)32-25(33-21)41-15-6-4-5-14(10-15)30-24(28)29/h4-10,17,35H,12H2,1-3H3,(H,36,37)(H4,28,29,30)(H,31,32,33).

What are the key properties of 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid?

2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid has a molecular weight of 594.54 g/mol, XLogP of 2.56, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22102680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).