2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid

C24H22N8O8S — CID 21469137

About 2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid

2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid (PubChem CID 21469137) has the molecular formula C24H22N8O8S and a molecular weight of 582.56 g/mol. Its IUPAC name is 2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid.

Molecular Properties

• Compound Name: 2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid
• PubChem CID: 21469137
• Molecular Formula: C24H22N8O8S
• Molecular Weight: 582.56 g/mol
• Exact Mass: 582.13
• IUPAC Name: 2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid
• SMILES: CSCCC(Nc1nc(Oc2cccc(N=C(N)N)c2)nc(Oc2cc(C#N)ccc2C(=O)O)c1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C24H22N8O8S/c1-41-8-7-16(22(35)36)29-19-18(32(37)38)20(40-17-9-12(11-25)5-6-15(17)21(33)34)31-24(30-19)39-14-4-2-3-13(10-14)28-23(26)27/h2-6,9-10,16H,7-8H2,1H3,(H,33,34)(H,35,36)(H4,26,27,28)(H,29,30,31)
• InChIKey: KIESOYGIWZWUEH-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 262.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.56
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid?

The IUPAC name of 2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid (CID 21469137) is 2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid.

What is the SMILES notation for 2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid?

The canonical SMILES for 2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid is CSCCC(Nc1nc(Oc2cccc(N=C(N)N)c2)nc(Oc2cc(C#N)ccc2C(=O)O)c1[N+](=O)[O-])C(=O)O.

What is the InChIKey of 2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid?

The InChIKey is KIESOYGIWZWUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O8S/c1-41-8-7-16(22(35)36)29-19-18(32(37)38)20(40-17-9-12(11-25)5-6-15(17)21(33)34)31-24(30-19)39-14-4-2-3-13(10-14)28-23(26)27/h2-6,9-10,16H,7-8H2,1H3,(H,33,34)(H,35,36)(H4,26,27,28)(H,29,30,31).

What are the key properties of 2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid?

2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid has a molecular weight of 582.56 g/mol, XLogP of 3.06, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoic acid is sourced from PubChem (CID 21469137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).