1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione

C20H26N4O2 — CID 101155356

IUPAC1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCCCCn2ccc3c(N)cccc32)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N4O2/c1-15-14-24(20(26)22-19(15)25)12-6-4-2-3-5-11-23-13-10-16-17(21)8-7-9-18(16)23/h7-10,13-14H,2-6,11-12,21H2,1H3,(H,22,25,26)
InChIKeyXKFNZQXODROIGX-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.03
Rot. Bonds8

About 1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione

1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione (PubChem CID 101155356) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione
PubChem CID101155356
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCCCCn2ccc3c(N)cccc32)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N4O2/c1-15-14-24(20(26)22-19(15)25)12-6-4-2-3-5-11-23-13-10-16-17(21)8-7-9-18(16)23/h7-10,13-14H,2-6,11-12,21H2,1H3,(H,22,25,26)
InChIKeyXKFNZQXODROIGX-UHFFFAOYSA-N
XLogP3.03
TPSA85.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione (CID 101155356) is 1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCCCCCCn2ccc3c(N)cccc32)c(=O)[nH]c1=O.
What is the InChIKey of 1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is XKFNZQXODROIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15-14-24(20(26)22-19(15)25)12-6-4-2-3-5-11-23-13-10-16-17(21)8-7-9-18(16)23/h7-10,13-14H,2-6,11-12,21H2,1H3,(H,22,25,26).
What are the key properties of 1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione?
1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 354.45 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-aminoindol-1-yl)heptyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 101155356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).