(6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C26H22ClN5O2 — CID 46081731

IUPAC(6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)nc1)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C26H22ClN5O2/c27-24-11-8-20(18-29-24)25(33)31-14-16-32(17-15-31)26-28-13-12-23(30-26)19-6-9-22(10-7-19)34-21-4-2-1-3-5-21/h1-13,18H,14-17H2
InChIKeyJRHTTXUZJPCVHF-UHFFFAOYSA-N
MW471.95 g/mol
LogP4.95
Rot. Bonds5

About (6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone

(6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46081731) has the molecular formula C26H22ClN5O2 and a molecular weight of 471.95 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID46081731
Molecular FormulaC26H22ClN5O2
Molecular Weight471.95 g/mol
Exact Mass471.15
IUPAC Name(6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)nc1)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C26H22ClN5O2/c27-24-11-8-20(18-29-24)25(33)31-14-16-32(17-15-31)26-28-13-12-23(30-26)19-6-9-22(10-7-19)34-21-4-2-1-3-5-21/h1-13,18H,14-17H2
InChIKeyJRHTTXUZJPCVHF-UHFFFAOYSA-N
XLogP4.95
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46081990
1-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]hexan-1-one
CID 46082185
ethyl 4-oxo-4-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butanoate
CID 46081743
1-methyl-5-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]pyridin-2-one
CID 77090822
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-(4-phenoxyphenyl)pyrimidine
CID 46081952
(3-phenoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 5137959
(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082012
(6-chloro-3-pyridinyl)-[4-(7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]methanone
CID 46092923
(4-phenoxyphenyl)-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 71944089
(4-chlorophenyl)-[3-hydroxy-4-[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 68510702
(6-chloro-3-pyridinyl)-[4-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 53150688
(4-pyrimidin-2-ylpiperazin-1-yl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methanone
CID 68702242

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46081731) is (6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)nc1)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1.
What is the InChIKey of (6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is JRHTTXUZJPCVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O2/c27-24-11-8-20(18-29-24)25(33)31-14-16-32(17-15-31)26-28-13-12-23(30-26)19-6-9-22(10-7-19)34-21-4-2-1-3-5-21/h1-13,18H,14-17H2.
What are the key properties of (6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone?
(6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 471.95 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-[4-[4-(4-phenoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46081731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).