5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine

C25H37N6+ — CID 123456884

IUPAC5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine
SMILESCC1=CC(C)=c2nc(-c3cnc(NCCCC4CC[N+](C)(C)CC4)nc3C)[nH]c2=CC1
InChIInChI=1S/C25H37N6/c1-17-8-9-22-23(18(2)15-17)30-24(29-22)21-16-27-25(28-19(21)3)26-12-6-7-20-10-13-31(4,5)14-11-20/h9,15-16,20H,6-8,10-14H2,1-5H3,(H,29,30)(H,26,27,28)/q+1
InChIKeyPDBWVGHMHVAHTP-UHFFFAOYSA-N
MW421.61 g/mol
LogP3.15
Rot. Bonds6

About 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine

5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine (PubChem CID 123456884) has the molecular formula C25H37N6+ and a molecular weight of 421.61 g/mol. Its IUPAC name is 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine
PubChem CID123456884
Molecular FormulaC25H37N6+
Molecular Weight421.61 g/mol
Exact Mass421.31
IUPAC Name5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine
SMILESCC1=CC(C)=c2nc(-c3cnc(NCCCC4CC[N+](C)(C)CC4)nc3C)[nH]c2=CC1
InChIInChI=1S/C25H37N6/c1-17-8-9-22-23(18(2)15-17)30-24(29-22)21-16-27-25(28-19(21)3)26-12-6-7-20-10-13-31(4,5)14-11-20/h9,15-16,20H,6-8,10-14H2,1-5H3,(H,29,30)(H,26,27,28)/q+1
InChIKeyPDBWVGHMHVAHTP-UHFFFAOYSA-N
XLogP3.15
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine?
The IUPAC name of 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine (CID 123456884) is 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine.
What is the SMILES notation for 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine?
The canonical SMILES for 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine is CC1=CC(C)=c2nc(-c3cnc(NCCCC4CC[N+](C)(C)CC4)nc3C)[nH]c2=CC1.
What is the InChIKey of 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine?
The InChIKey is PDBWVGHMHVAHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N6/c1-17-8-9-22-23(18(2)15-17)30-24(29-22)21-16-27-25(28-19(21)3)26-12-6-7-20-10-13-31(4,5)14-11-20/h9,15-16,20H,6-8,10-14H2,1-5H3,(H,29,30)(H,26,27,28)/q+1.
What are the key properties of 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine?
5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine has a molecular weight of 421.61 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dimethyl-1,7-dihydrocyclohepta[d]imidazol-2-yl)-N-[3-(1,1-dimethylpiperidin-1-ium-4-yl)propyl]-4-methylpyrimidin-2-amine is sourced from PubChem (CID 123456884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).