2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid

C27H32N6O7S — CID 175277951

About 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid

2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid (PubChem CID 175277951) has the molecular formula C27H32N6O7S and a molecular weight of 584.66 g/mol. Its IUPAC name is 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid
• PubChem CID: 175277951
• Molecular Formula: C27H32N6O7S
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.21
• IUPAC Name: 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid
• SMILES: CSc1nc(N)c([N+](=O)[O-])c(N(CC(=O)O)Cc2ccc(Oc3ccc(CN(C)C(=O)OC(C)(C)C)cc3)cc2)n1
• InChI: InChI=1S/C27H32N6O7S/c1-27(2,3)40-26(36)31(4)14-17-6-10-19(11-7-17)39-20-12-8-18(9-13-20)15-32(16-21(34)35)24-22(33(37)38)23(28)29-25(30-24)41-5/h6-13H,14-16H2,1-5H3,(H,34,35)(H2,28,29,30)
• InChIKey: WKMTWDIYUMMKDY-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 174.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid (CID 175277951) is 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid is CSc1nc(N)c([N+](=O)[O-])c(N(CC(=O)O)Cc2ccc(Oc3ccc(CN(C)C(=O)OC(C)(C)C)cc3)cc2)n1.

What is the InChIKey of 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid?

The InChIKey is WKMTWDIYUMMKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O7S/c1-27(2,3)40-26(36)31(4)14-17-6-10-19(11-7-17)39-20-12-8-18(9-13-20)15-32(16-21(34)35)24-22(33(37)38)23(28)29-25(30-24)41-5/h6-13H,14-16H2,1-5H3,(H,34,35)(H2,28,29,30).

What are the key properties of 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid?

2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 584.66 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[[4-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 175277951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).