4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide

C25H28FIN4O2 — CID 71565568

IUPAC4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide
SMILESC[N+]1(CCNC(=O)c2nccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CCCCC1.[I-]
InChIInChI=1S/C25H27FN4O2.HI/c1-30(16-3-2-4-17-30)18-15-28-25(31)24-27-14-13-23(29-24)19-5-9-21(10-6-19)32-22-11-7-20(26)8-12-22;/h5-14H,2-4,15-18H2,1H3;1H
InChIKeyHIPSBXVMMINHNP-UHFFFAOYSA-N
MW562.43 g/mol
LogP1.44
Rot. Bonds7

About 4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide

4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide (PubChem CID 71565568) has the molecular formula C25H28FIN4O2 and a molecular weight of 562.43 g/mol. Its IUPAC name is 4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide.

Molecular Properties

Compound Name4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide
PubChem CID71565568
Molecular FormulaC25H28FIN4O2
Molecular Weight562.43 g/mol
Exact Mass562.12
IUPAC Name4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide
SMILESC[N+]1(CCNC(=O)c2nccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CCCCC1.[I-]
InChIInChI=1S/C25H27FN4O2.HI/c1-30(16-3-2-4-17-30)18-15-28-25(31)24-27-14-13-23(29-24)19-5-9-21(10-6-19)32-22-11-7-20(26)8-12-22;/h5-14H,2-4,15-18H2,1H3;1H
InChIKeyHIPSBXVMMINHNP-UHFFFAOYSA-N
XLogP1.44
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-fluorophenoxy)phenyl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]pyridine-4-carboxamide
CID 71566105
6-[4-(4-fluorophenoxy)phenyl]-N-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]pyridine-2-carboxamide bromide
CID 71566495
2-[[2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carbonyl]amino]ethyl-trimethylazanium
CID 71565643
2-[[2-[4-(4-fluorophenoxy)phenyl]-6-methylpyridine-4-carbonyl]amino]ethyl-trimethylazanium iodide
CID 71566252
3-[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-N,N-dimethylprop-2-enamide
CID 68527431
1-[4-(4-fluorophenyl)pyrimidin-2-yl]propan-2-one
CID 116901555
2-[[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]amino]ethyl-trimethylazanium formate
CID 71566573
N-[2-(dimethylamino)ethyl]-6-[4-(4-fluorophenoxy)phenyl]-4-methoxypyridine-2-carboxamide
CID 11475352
methyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate
CID 66666760
[4-[[[2-[4-(4-fluorophenoxy)phenyl]pyridine-4-carbonyl]amino]methyl]phenyl]-trimethylazanium
CID 71566411
1-(4-fluorophenyl)-3-(4-methoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 5026916
bis[4-[4-(4-fluorophenoxy)phenyl]-1-methylimidazol-2-yl]methanone
CID 70631715

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide?
The IUPAC name of 4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide (CID 71565568) is 4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide.
What is the SMILES notation for 4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide?
The canonical SMILES for 4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide is C[N+]1(CCNC(=O)c2nccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CCCCC1.[I-].
What is the InChIKey of 4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide?
The InChIKey is HIPSBXVMMINHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2.HI/c1-30(16-3-2-4-17-30)18-15-28-25(31)24-27-14-13-23(29-24)19-5-9-21(10-6-19)32-22-11-7-20(26)8-12-22;/h5-14H,2-4,15-18H2,1H3;1H.
What are the key properties of 4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide?
4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide has a molecular weight of 562.43 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenoxy)phenyl]-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]pyrimidine-2-carboxamide iodide is sourced from PubChem (CID 71565568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).