4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine

C14H11Cl2IN2O2 — CID 66312270

IUPAC4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine
SMILESCC(C)c1nc(-c2cc(Cl)c3c(c2)OCO3)nc(Cl)c1I
InChIInChI=1S/C14H11Cl2IN2O2/c1-6(2)11-10(17)13(16)19-14(18-11)7-3-8(15)12-9(4-7)20-5-21-12/h3-4,6H,5H2,1-2H3
InChIKeyCXGFNOCHTZZWLI-UHFFFAOYSA-N
MW437.06 g/mol
LogP4.91
Rot. Bonds2

About 4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine

4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine (PubChem CID 66312270) has the molecular formula C14H11Cl2IN2O2 and a molecular weight of 437.06 g/mol. Its IUPAC name is 4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine
PubChem CID66312270
Molecular FormulaC14H11Cl2IN2O2
Molecular Weight437.06 g/mol
Exact Mass435.92
IUPAC Name4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine
SMILESCC(C)c1nc(-c2cc(Cl)c3c(c2)OCO3)nc(Cl)c1I
InChIInChI=1S/C14H11Cl2IN2O2/c1-6(2)11-10(17)13(16)19-14(18-11)7-3-8(15)12-9(4-7)20-5-21-12/h3-4,6H,5H2,1-2H3
InChIKeyCXGFNOCHTZZWLI-UHFFFAOYSA-N
XLogP4.91
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.06
LogP ≤ 54.91
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 4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine (CID 66312270) is 4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine is CC(C)c1nc(-c2cc(Cl)c3c(c2)OCO3)nc(Cl)c1I.
What is the InChIKey of 4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine?
The InChIKey is CXGFNOCHTZZWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2IN2O2/c1-6(2)11-10(17)13(16)19-14(18-11)7-3-8(15)12-9(4-7)20-5-21-12/h3-4,6H,5H2,1-2H3.
What are the key properties of 4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine?
4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine has a molecular weight of 437.06 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-iodo-6-propan-2-ylpyrimidine is sourced from PubChem (CID 66312270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).