4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine

C13H9Cl3N2O2 — CID 63613158

IUPAC4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine
SMILESCCc1c(Cl)nc(-c2cc(Cl)c3c(c2)OCO3)nc1Cl
InChIInChI=1S/C13H9Cl3N2O2/c1-2-7-11(15)17-13(18-12(7)16)6-3-8(14)10-9(4-6)19-5-20-10/h3-4H,2,5H2,1H3
InChIKeyKKJXKVIACYMFDU-UHFFFAOYSA-N
MW331.59 g/mol
LogP4.39
Rot. Bonds2

About 4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine

4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine (PubChem CID 63613158) has the molecular formula C13H9Cl3N2O2 and a molecular weight of 331.59 g/mol. Its IUPAC name is 4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine
PubChem CID63613158
Molecular FormulaC13H9Cl3N2O2
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC Name4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine
SMILESCCc1c(Cl)nc(-c2cc(Cl)c3c(c2)OCO3)nc1Cl
InChIInChI=1S/C13H9Cl3N2O2/c1-2-7-11(15)17-13(18-12(7)16)6-3-8(14)10-9(4-6)19-5-20-10/h3-4H,2,5H2,1H3
InChIKeyKKJXKVIACYMFDU-UHFFFAOYSA-N
XLogP4.39
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine?
The IUPAC name of 4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine (CID 63613158) is 4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine.
What is the SMILES notation for 4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine?
The canonical SMILES for 4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine is CCc1c(Cl)nc(-c2cc(Cl)c3c(c2)OCO3)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine?
The InChIKey is KKJXKVIACYMFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2/c1-2-7-11(15)17-13(18-12(7)16)6-3-8(14)10-9(4-6)19-5-20-10/h3-4H,2,5H2,1H3.
What are the key properties of 4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine?
4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine has a molecular weight of 331.59 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(7-chloro-1,3-benzodioxol-5-yl)-5-ethylpyrimidine is sourced from PubChem (CID 63613158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).