5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine

C25H37N5 — CID 71660501

IUPAC5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine
SMILESCCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C25H37N5/c1-4-7-8-9-10-11-14-30-19-22(18-29(5-2)6-3)23-15-20(12-13-24(23)30)21-16-27-25(26)28-17-21/h12-13,15-17,19H,4-11,14,18H2,1-3H3,(H2,26,27,28)
InChIKeyHKAUEDVXIIXVGY-UHFFFAOYSA-N
MW407.61 g/mol
LogP5.88
Rot. Bonds12

About 5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine

5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine (PubChem CID 71660501) has the molecular formula C25H37N5 and a molecular weight of 407.61 g/mol. Its IUPAC name is 5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine
PubChem CID71660501
Molecular FormulaC25H37N5
Molecular Weight407.61 g/mol
Exact Mass407.30
IUPAC Name5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine
SMILESCCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cnc(N)nc3)ccc21
InChIInChI=1S/C25H37N5/c1-4-7-8-9-10-11-14-30-19-22(18-29(5-2)6-3)23-15-20(12-13-24(23)30)21-16-27-25(26)28-17-21/h12-13,15-17,19H,4-11,14,18H2,1-3H3,(H2,26,27,28)
InChIKeyHKAUEDVXIIXVGY-UHFFFAOYSA-N
XLogP5.88
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.61
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine?
The IUPAC name of 5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine (CID 71660501) is 5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine is CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cnc(N)nc3)ccc21.
What is the InChIKey of 5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine?
The InChIKey is HKAUEDVXIIXVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5/c1-4-7-8-9-10-11-14-30-19-22(18-29(5-2)6-3)23-15-20(12-13-24(23)30)21-16-27-25(26)28-17-21/h12-13,15-17,19H,4-11,14,18H2,1-3H3,(H2,26,27,28).
What are the key properties of 5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine?
5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine has a molecular weight of 407.61 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylaminomethyl)-1-octylindol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 71660501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).