N-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine

C24H25FN4O — CID 18679566

IUPACN-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine
SMILESCc1nccc(N(C)CCCCOc2ccc3c(ccn3-c3ccc(F)cc3)c2)n1
InChIInChI=1S/C24H25FN4O/c1-18-26-13-11-24(27-18)28(2)14-3-4-16-30-22-9-10-23-19(17-22)12-15-29(23)21-7-5-20(25)6-8-21/h5-13,15,17H,3-4,14,16H2,1-2H3
InChIKeyQNDZPGNLDWUZAH-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.16
Rot. Bonds8

About N-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine

N-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine (PubChem CID 18679566) has the molecular formula C24H25FN4O and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine
PubChem CID18679566
Molecular FormulaC24H25FN4O
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC NameN-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine
SMILESCc1nccc(N(C)CCCCOc2ccc3c(ccn3-c3ccc(F)cc3)c2)n1
InChIInChI=1S/C24H25FN4O/c1-18-26-13-11-24(27-18)28(2)14-3-4-16-30-22-9-10-23-19(17-22)12-15-29(23)21-7-5-20(25)6-8-21/h5-13,15,17H,3-4,14,16H2,1-2H3
InChIKeyQNDZPGNLDWUZAH-UHFFFAOYSA-N
XLogP5.16
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
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 N-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine?
The IUPAC name of N-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine (CID 18679566) is N-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine.
What is the SMILES notation for N-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine?
The canonical SMILES for N-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine is Cc1nccc(N(C)CCCCOc2ccc3c(ccn3-c3ccc(F)cc3)c2)n1.
What is the InChIKey of N-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine?
The InChIKey is QNDZPGNLDWUZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O/c1-18-26-13-11-24(27-18)28(2)14-3-4-16-30-22-9-10-23-19(17-22)12-15-29(23)21-7-5-20(25)6-8-21/h5-13,15,17H,3-4,14,16H2,1-2H3.
What are the key properties of N-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine?
N-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine has a molecular weight of 404.49 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-fluorophenyl)indol-5-yl]oxybutyl]-N,2-dimethylpyrimidin-4-amine is sourced from PubChem (CID 18679566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).