N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide

C15H22BrN7O4 — CID 44522983

IUPACN-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21N7O4.BrH/c1-15(2)20-13(16)19-14(17)21(15)26-9-3-8-18-12(23)10-4-6-11(7-5-10)22(24)25;/h4-7H,3,8-9H2,1-2H3,(H,18,23)(H4,16,17,19,20);1H
InChIKeyDNTGHDOIBGGIIK-UHFFFAOYSA-N
MW444.29 g/mol
LogP0.91
Rot. Bonds7

About N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide

N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide (PubChem CID 44522983) has the molecular formula C15H22BrN7O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide.

Molecular Properties

Compound NameN-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide
PubChem CID44522983
Molecular FormulaC15H22BrN7O4
Molecular Weight444.29 g/mol
Exact Mass443.09
IUPAC NameN-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21N7O4.BrH/c1-15(2)20-13(16)19-14(17)21(15)26-9-3-8-18-12(23)10-4-6-11(7-5-10)22(24)25;/h4-7H,3,8-9H2,1-2H3,(H,18,23)(H4,16,17,19,20);1H
InChIKeyDNTGHDOIBGGIIK-UHFFFAOYSA-N
XLogP0.91
TPSA161.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide?
The IUPAC name of N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide (CID 44522983) is N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide.
What is the SMILES notation for N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide?
The canonical SMILES for N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide is Br.CC1(C)N=C(N)N=C(N)N1OCCCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide?
The InChIKey is DNTGHDOIBGGIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O4.BrH/c1-15(2)20-13(16)19-14(17)21(15)26-9-3-8-18-12(23)10-4-6-11(7-5-10)22(24)25;/h4-7H,3,8-9H2,1-2H3,(H,18,23)(H4,16,17,19,20);1H.
What are the key properties of N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide?
N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide has a molecular weight of 444.29 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propyl]-4-nitrobenzamide;hydrobromide is sourced from PubChem (CID 44522983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).