4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one

C20H16Cl2N6O2 — CID 144784015

IUPAC4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESCc1cc(-c2cccc(Cl)n2)c(C)nc1OCc1c(Cl)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C20H16Cl2N6O2/c1-11-9-13(16-6-4-8-18(22)24-16)12(2)23-19(11)30-10-14-15(21)5-3-7-17(14)28-20(29)25-26-27-28/h3-9H,10H2,1-2H3,(H,25,27,29)
InChIKeyPUMIXDJSRGTWAN-UHFFFAOYSA-N
MW443.29 g/mol
LogP3.92
Rot. Bonds5

About 4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one

4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one (PubChem CID 144784015) has the molecular formula C20H16Cl2N6O2 and a molecular weight of 443.29 g/mol. Its IUPAC name is 4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one
PubChem CID144784015
Molecular FormulaC20H16Cl2N6O2
Molecular Weight443.29 g/mol
Exact Mass442.07
IUPAC Name4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESCc1cc(-c2cccc(Cl)n2)c(C)nc1OCc1c(Cl)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C20H16Cl2N6O2/c1-11-9-13(16-6-4-8-18(22)24-16)12(2)23-19(11)30-10-14-15(21)5-3-7-17(14)28-20(29)25-26-27-28/h3-9H,10H2,1-2H3,(H,25,27,29)
InChIKeyPUMIXDJSRGTWAN-UHFFFAOYSA-N
XLogP3.92
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one (CID 144784015) is 4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one is Cc1cc(-c2cccc(Cl)n2)c(C)nc1OCc1c(Cl)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one?
The InChIKey is PUMIXDJSRGTWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O2/c1-11-9-13(16-6-4-8-18(22)24-16)12(2)23-19(11)30-10-14-15(21)5-3-7-17(14)28-20(29)25-26-27-28/h3-9H,10H2,1-2H3,(H,25,27,29).
What are the key properties of 4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one?
4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one has a molecular weight of 443.29 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 144784015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).