2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine

C14H9BrClIN2O2 — CID 66313664

IUPAC2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine
SMILESClc1nc(-c2cc(Br)c3c(c2)OCO3)nc(C2CC2)c1I
InChIInChI=1S/C14H9BrClIN2O2/c15-8-3-7(4-9-12(8)21-5-20-9)14-18-11(6-1-2-6)10(17)13(16)19-14/h3-4,6H,1-2,5H2
InChIKeyOMVQCFOHZLPURQ-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.77
Rot. Bonds2

About 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine

2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine (PubChem CID 66313664) has the molecular formula C14H9BrClIN2O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine.

Molecular Properties

Compound Name2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine
PubChem CID66313664
Molecular FormulaC14H9BrClIN2O2
Molecular Weight479.50 g/mol
Exact Mass477.86
IUPAC Name2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine
SMILESClc1nc(-c2cc(Br)c3c(c2)OCO3)nc(C2CC2)c1I
InChIInChI=1S/C14H9BrClIN2O2/c15-8-3-7(4-9-12(8)21-5-20-9)14-18-11(6-1-2-6)10(17)13(16)19-14/h3-4,6H,1-2,5H2
InChIKeyOMVQCFOHZLPURQ-UHFFFAOYSA-N
XLogP4.77
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine?
The IUPAC name of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine (CID 66313664) is 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine.
What is the SMILES notation for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine?
The canonical SMILES for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine is Clc1nc(-c2cc(Br)c3c(c2)OCO3)nc(C2CC2)c1I.
What is the InChIKey of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine?
The InChIKey is OMVQCFOHZLPURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClIN2O2/c15-8-3-7(4-9-12(8)21-5-20-9)14-18-11(6-1-2-6)10(17)13(16)19-14/h3-4,6H,1-2,5H2.
What are the key properties of 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine?
2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine has a molecular weight of 479.50 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-1,3-benzodioxol-5-yl)-4-chloro-6-cyclopropyl-5-iodopyrimidine is sourced from PubChem (CID 66313664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).