4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine

C21H13Cl3N4 — CID 22346569

IUPAC4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine
SMILESCc1cccc(-c2c(Cl)nc(-c3ccnc(Cl)c3)nc2-c2ccnc(Cl)c2)c1
InChIInChI=1S/C21H13Cl3N4/c1-12-3-2-4-13(9-12)18-19(14-5-7-25-16(22)10-14)27-21(28-20(18)24)15-6-8-26-17(23)11-15/h2-11H,1H3
InChIKeyQJTTZIPQXVHVJQ-UHFFFAOYSA-N
MW427.72 g/mol
LogP6.54
Rot. Bonds3

About 4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine

4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine (PubChem CID 22346569) has the molecular formula C21H13Cl3N4 and a molecular weight of 427.72 g/mol. Its IUPAC name is 4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine
PubChem CID22346569
Molecular FormulaC21H13Cl3N4
Molecular Weight427.72 g/mol
Exact Mass426.02
IUPAC Name4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine
SMILESCc1cccc(-c2c(Cl)nc(-c3ccnc(Cl)c3)nc2-c2ccnc(Cl)c2)c1
InChIInChI=1S/C21H13Cl3N4/c1-12-3-2-4-13(9-12)18-19(14-5-7-25-16(22)10-14)27-21(28-20(18)24)15-6-8-26-17(23)11-15/h2-11H,1H3
InChIKeyQJTTZIPQXVHVJQ-UHFFFAOYSA-N
XLogP6.54
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.72
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine?
The IUPAC name of 4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine (CID 22346569) is 4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine.
What is the SMILES notation for 4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine?
The canonical SMILES for 4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine is Cc1cccc(-c2c(Cl)nc(-c3ccnc(Cl)c3)nc2-c2ccnc(Cl)c2)c1.
What is the InChIKey of 4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine?
The InChIKey is QJTTZIPQXVHVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3N4/c1-12-3-2-4-13(9-12)18-19(14-5-7-25-16(22)10-14)27-21(28-20(18)24)15-6-8-26-17(23)11-15/h2-11H,1H3.
What are the key properties of 4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine?
4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine has a molecular weight of 427.72 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-bis(2-chloro-4-pyridinyl)-5-(3-methylphenyl)pyrimidine is sourced from PubChem (CID 22346569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).