4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine

C13H18Cl2N2S2 — CID 115385569

IUPAC4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine
SMILESCCC1SCCSC1c1nc(Cl)c(C(C)C)c(Cl)n1
InChIInChI=1S/C13H18Cl2N2S2/c1-4-8-10(19-6-5-18-8)13-16-11(14)9(7(2)3)12(15)17-13/h7-8,10H,4-6H2,1-3H3
InChIKeyPPOZQXKAXFDPLP-UHFFFAOYSA-N
MW337.34 g/mol
LogP5.21
Rot. Bonds3

About 4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine

4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine (PubChem CID 115385569) has the molecular formula C13H18Cl2N2S2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine
PubChem CID115385569
Molecular FormulaC13H18Cl2N2S2
Molecular Weight337.34 g/mol
Exact Mass336.03
IUPAC Name4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine
SMILESCCC1SCCSC1c1nc(Cl)c(C(C)C)c(Cl)n1
InChIInChI=1S/C13H18Cl2N2S2/c1-4-8-10(19-6-5-18-8)13-16-11(14)9(7(2)3)12(15)17-13/h7-8,10H,4-6H2,1-3H3
InChIKeyPPOZQXKAXFDPLP-UHFFFAOYSA-N
XLogP5.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.34
LogP ≤ 55.21
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-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine?
The IUPAC name of 4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine (CID 115385569) is 4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine.
What is the SMILES notation for 4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine?
The canonical SMILES for 4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine is CCC1SCCSC1c1nc(Cl)c(C(C)C)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine?
The InChIKey is PPOZQXKAXFDPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2S2/c1-4-8-10(19-6-5-18-8)13-16-11(14)9(7(2)3)12(15)17-13/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine?
4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine has a molecular weight of 337.34 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(3-ethyl-1,4-dithian-2-yl)-5-propan-2-ylpyrimidine is sourced from PubChem (CID 115385569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).