[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone

C21H18FIN4O — CID 121107340

IUPAC[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone
SMILESO=C(c1ccc(I)cc1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C21H18FIN4O/c22-17-5-1-15(2-6-17)19-13-20(25-14-24-19)26-9-11-27(12-10-26)21(28)16-3-7-18(23)8-4-16/h1-8,13-14H,9-12H2
InChIKeyQPGGJCMTUWOHET-UHFFFAOYSA-N
MW488.30 g/mol
LogP3.85
Rot. Bonds3

About [4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone

[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone (PubChem CID 121107340) has the molecular formula C21H18FIN4O and a molecular weight of 488.30 g/mol. Its IUPAC name is [4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone
PubChem CID121107340
Molecular FormulaC21H18FIN4O
Molecular Weight488.30 g/mol
Exact Mass488.05
IUPAC Name[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone
SMILESO=C(c1ccc(I)cc1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C21H18FIN4O/c22-17-5-1-15(2-6-17)19-13-20(25-14-24-19)26-9-11-27(12-10-26)21(28)16-3-7-18(23)8-4-16/h1-8,13-14H,9-12H2
InChIKeyQPGGJCMTUWOHET-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.30
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 121107167
(3-bromophenyl)-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107310
3H-benzimidazol-5-yl-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107289
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
(4-ethylphenyl)-[4-[6-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50841152
[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 90516875
4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 90516591
(4-tert-butylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840699
[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 66747951
[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate
CID 108736692
2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108759639
(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106904

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone?
The IUPAC name of [4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone (CID 121107340) is [4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone.
What is the SMILES notation for [4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone?
The canonical SMILES for [4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone is O=C(c1ccc(I)cc1)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1.
What is the InChIKey of [4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone?
The InChIKey is QPGGJCMTUWOHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FIN4O/c22-17-5-1-15(2-6-17)19-13-20(25-14-24-19)26-9-11-27(12-10-26)21(28)16-3-7-18(23)8-4-16/h1-8,13-14H,9-12H2.
What are the key properties of [4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone?
[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone has a molecular weight of 488.30 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-iodophenyl)methanone is sourced from PubChem (CID 121107340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).