ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate

C25H38N6O12 — CID 3979792

IUPACditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(N)nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1)[N+](=O)[O-]
InChIInChI=1S/C25H38N6O12/c1-20(2,3)40-15(32)24(30(36)37,16(33)41-21(4,5)6)13-27-14(29-19(26)28-13)25(31(38)39,17(34)42-22(7,8)9)18(35)43-23(10,11)12/h1-12H3,(H2,26,27,28,29)
InChIKeyWCDZBVLKEAHTLC-UHFFFAOYSA-N
MW614.61 g/mol
LogP1.76
Rot. Bonds8

About ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate

ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate (PubChem CID 3979792) has the molecular formula C25H38N6O12 and a molecular weight of 614.61 g/mol. Its IUPAC name is ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate
PubChem CID3979792
Molecular FormulaC25H38N6O12
Molecular Weight614.61 g/mol
Exact Mass614.25
IUPAC Nameditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(N)nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1)[N+](=O)[O-]
InChIInChI=1S/C25H38N6O12/c1-20(2,3)40-15(32)24(30(36)37,16(33)41-21(4,5)6)13-27-14(29-19(26)28-13)25(31(38)39,17(34)42-22(7,8)9)18(35)43-23(10,11)12/h1-12H3,(H2,26,27,28,29)
InChIKeyWCDZBVLKEAHTLC-UHFFFAOYSA-N
XLogP1.76
TPSA256.17 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate?
The IUPAC name of ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate (CID 3979792) is ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate.
What is the SMILES notation for ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate?
The canonical SMILES for ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)(c1nc(N)nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1)[N+](=O)[O-].
What is the InChIKey of ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate?
The InChIKey is WCDZBVLKEAHTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O12/c1-20(2,3)40-15(32)24(30(36)37,16(33)41-21(4,5)6)13-27-14(29-19(26)28-13)25(31(38)39,17(34)42-22(7,8)9)18(35)43-23(10,11)12/h1-12H3,(H2,26,27,28,29).
What are the key properties of ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate?
ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate has a molecular weight of 614.61 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[4-amino-6-[1,3-bis[(2-methylpropan-2-yl)oxy]-2-nitro-1,3-dioxopropan-2-yl]-1,3,5-triazin-2-yl]-2-nitropropanedioate is sourced from PubChem (CID 3979792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).