4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine

C14H20ClIN2S2 — CID 115385602

IUPAC4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine
SMILESCCC1SCCSC1c1nc(Cl)c(I)c(CC(C)C)n1
InChIInChI=1S/C14H20ClIN2S2/c1-4-10-12(20-6-5-19-10)14-17-9(7-8(2)3)11(16)13(15)18-14/h8,10,12H,4-7H2,1-3H3
InChIKeyUDGSJKHCTKRMQI-UHFFFAOYSA-N
MW442.82 g/mol
LogP5.23
Rot. Bonds4

About 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine

4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine (PubChem CID 115385602) has the molecular formula C14H20ClIN2S2 and a molecular weight of 442.82 g/mol. Its IUPAC name is 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine
PubChem CID115385602
Molecular FormulaC14H20ClIN2S2
Molecular Weight442.82 g/mol
Exact Mass441.98
IUPAC Name4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine
SMILESCCC1SCCSC1c1nc(Cl)c(I)c(CC(C)C)n1
InChIInChI=1S/C14H20ClIN2S2/c1-4-10-12(20-6-5-19-10)14-17-9(7-8(2)3)11(16)13(15)18-14/h8,10,12H,4-7H2,1-3H3
InChIKeyUDGSJKHCTKRMQI-UHFFFAOYSA-N
XLogP5.23
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.82
LogP ≤ 55.23
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

4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine
CID 115385569
4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 113299213
5-bromo-4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine
CID 115385586
N-ethyl-2-(3-ethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine
CID 115388674
2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propan-1-amine
CID 115388859
2-(2-bicyclo[2.2.1]heptanyl)-4-chloro-5-iodo-6-(2-methylpropyl)pyrimidine
CID 113383405
4-tert-butyl-6-chloro-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine
CID 113299211
2-[2-(3-ethyl-1,4-dithian-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 115388303
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
[2-(3-ethyl-1,4-dithian-2-yl)-6-methylpyrimidin-4-yl]methanamine
CID 113299858
4-chloro-2-[cyclohexyl(methoxy)methyl]-5-iodo-6-(2-methylpropyl)pyrimidine
CID 116746394

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine?
The IUPAC name of 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine (CID 115385602) is 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine?
The canonical SMILES for 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine is CCC1SCCSC1c1nc(Cl)c(I)c(CC(C)C)n1.
What is the InChIKey of 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine?
The InChIKey is UDGSJKHCTKRMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClIN2S2/c1-4-10-12(20-6-5-19-10)14-17-9(7-8(2)3)11(16)13(15)18-14/h8,10,12H,4-7H2,1-3H3.
What are the key properties of 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine?
4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine has a molecular weight of 442.82 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-ethyl-1,4-dithian-2-yl)-5-iodo-6-(2-methylpropyl)pyrimidine is sourced from PubChem (CID 115385602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).