(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'}

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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).