1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide

C19H30BrN5O3 — CID 44522554

IUPAC1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide
SMILESBr.CCCc1cc(C(C)=O)ccc1OCCCON1C(N)=NC(N)=NC1(C)C
InChIInChI=1S/C19H29N5O3.BrH/c1-5-7-15-12-14(13(2)25)8-9-16(15)26-10-6-11-27-24-18(21)22-17(20)23-19(24,3)4;/h8-9,12H,5-7,10-11H2,1-4H3,(H4,20,21,22,23);1H
InChIKeyPDIWHOJKEFZZFS-UHFFFAOYSA-N
MW456.39 g/mol
LogP2.80
Rot. Bonds9

About 1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide

1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide (PubChem CID 44522554) has the molecular formula C19H30BrN5O3 and a molecular weight of 456.39 g/mol. Its IUPAC name is 1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide
PubChem CID44522554
Molecular FormulaC19H30BrN5O3
Molecular Weight456.39 g/mol
Exact Mass455.15
IUPAC Name1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide
SMILESBr.CCCc1cc(C(C)=O)ccc1OCCCON1C(N)=NC(N)=NC1(C)C
InChIInChI=1S/C19H29N5O3.BrH/c1-5-7-15-12-14(13(2)25)8-9-16(15)26-10-6-11-27-24-18(21)22-17(20)23-19(24,3)4;/h8-9,12H,5-7,10-11H2,1-4H3,(H4,20,21,22,23);1H
InChIKeyPDIWHOJKEFZZFS-UHFFFAOYSA-N
XLogP2.80
TPSA115.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide?
The IUPAC name of 1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide (CID 44522554) is 1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide.
What is the SMILES notation for 1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide?
The canonical SMILES for 1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide is Br.CCCc1cc(C(C)=O)ccc1OCCCON1C(N)=NC(N)=NC1(C)C.
What is the InChIKey of 1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide?
The InChIKey is PDIWHOJKEFZZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3.BrH/c1-5-7-15-12-14(13(2)25)8-9-16(15)26-10-6-11-27-24-18(21)22-17(20)23-19(24,3)4;/h8-9,12H,5-7,10-11H2,1-4H3,(H4,20,21,22,23);1H.
What are the key properties of 1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide?
1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide has a molecular weight of 456.39 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxy]propoxy]-3-propylphenyl]ethanone;hydrobromide is sourced from PubChem (CID 44522554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).