2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium

C22H24FN4O2+ — CID 71565643

IUPAC2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(=O)c1ccnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H23FN4O2/c1-27(2,3)15-14-25-22(28)20-12-13-24-21(26-20)16-4-8-18(9-5-16)29-19-10-6-17(23)7-11-19/h4-13H,14-15H2,1-3H3/p+1
InChIKeyNSMAKFIVXBORFA-UHFFFAOYSA-O
MW395.46 g/mol
LogP3.51
Rot. Bonds7

About 2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium

2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium (PubChem CID 71565643) has the molecular formula C22H24FN4O2+ and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium
PubChem CID71565643
Molecular FormulaC22H24FN4O2+
Molecular Weight395.46 g/mol
Exact Mass395.19
IUPAC Name2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCNC(=O)c1ccnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H23FN4O2/c1-27(2,3)15-14-25-22(28)20-12-13-24-21(26-20)16-4-8-18(9-5-16)29-19-10-6-17(23)7-11-19/h4-13H,14-15H2,1-3H3/p+1
InChIKeyNSMAKFIVXBORFA-UHFFFAOYSA-O
XLogP3.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium?
The IUPAC name of 2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium (CID 71565643) is 2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium is C[N+](C)(C)CCNC(=O)c1ccnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium?
The InChIKey is NSMAKFIVXBORFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23FN4O2/c1-27(2,3)15-14-25-22(28)20-12-13-24-21(26-20)16-4-8-18(9-5-16)29-19-10-6-17(23)7-11-19/h4-13H,14-15H2,1-3H3/p+1.
What are the key properties of 2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium?
2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium has a molecular weight of 395.46 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 71565643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).