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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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).