4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine

C13H9Cl2IN2O2 — CID 66313071

IUPAC4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine
SMILESClc1cc(-c2ncc(I)c(Cl)n2)cc2c1OCCCO2
InChIInChI=1S/C13H9Cl2IN2O2/c14-8-4-7(13-17-6-9(16)12(15)18-13)5-10-11(8)20-3-1-2-19-10/h4-6H,1-3H2
InChIKeyJSIOLPKVDLZTAA-UHFFFAOYSA-N
MW423.04 g/mol
LogP4.22
Rot. Bonds1

About 4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine

4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine (PubChem CID 66313071) has the molecular formula C13H9Cl2IN2O2 and a molecular weight of 423.04 g/mol. Its IUPAC name is 4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine.

Molecular Properties

Compound Name4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine
PubChem CID66313071
Molecular FormulaC13H9Cl2IN2O2
Molecular Weight423.04 g/mol
Exact Mass421.91
IUPAC Name4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine
SMILESClc1cc(-c2ncc(I)c(Cl)n2)cc2c1OCCCO2
InChIInChI=1S/C13H9Cl2IN2O2/c14-8-4-7(13-17-6-9(16)12(15)18-13)5-10-11(8)20-3-1-2-19-10/h4-6H,1-3H2
InChIKeyJSIOLPKVDLZTAA-UHFFFAOYSA-N
XLogP4.22
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.04
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(2,6-dimethyl-4-pyridinyl)-5-iodopyrimidine
CID 107502289
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-imidazole-5-carboxylic acid
CID 62250437
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-thiadiazol-5-amine
CID 43556090
4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine
CID 66312270
4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylimidazole-1,5-diamine
CID 62483384
4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine
CID 63613158
1-[3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazol-5-yl]ethanamine
CID 114420256
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117353948
[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,6-dimethylpyrimidin-4-yl]hydrazine
CID 62252059
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
CID 83193655
4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-propyl-1,3-thiazol-5-amine
CID 62081862
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 43143778

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine?
The IUPAC name of 4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine (CID 66313071) is 4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine.
What is the SMILES notation for 4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine?
The canonical SMILES for 4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine is Clc1cc(-c2ncc(I)c(Cl)n2)cc2c1OCCCO2.
What is the InChIKey of 4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine?
The InChIKey is JSIOLPKVDLZTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2IN2O2/c14-8-4-7(13-17-6-9(16)12(15)18-13)5-10-11(8)20-3-1-2-19-10/h4-6H,1-3H2.
What are the key properties of 4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine?
4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine has a molecular weight of 423.04 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-iodopyrimidine is sourced from PubChem (CID 66313071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).