4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine

C13H18Cl2N2S2 — CID 103344672

IUPAC4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine
SMILESCCCc1c(Cl)nc(C2CSC(C)C(C)S2)nc1Cl
InChIInChI=1S/C13H18Cl2N2S2/c1-4-5-9-11(14)16-13(17-12(9)15)10-6-18-7(2)8(3)19-10/h7-8,10H,4-6H2,1-3H3
InChIKeyNAZUGAFBQNYVGY-UHFFFAOYSA-N
MW337.34 g/mol
LogP5.03
Rot. Bonds3

About 4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine

4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine (PubChem CID 103344672) has the molecular formula C13H18Cl2N2S2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine
PubChem CID103344672
Molecular FormulaC13H18Cl2N2S2
Molecular Weight337.34 g/mol
Exact Mass336.03
IUPAC Name4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine
SMILESCCCc1c(Cl)nc(C2CSC(C)C(C)S2)nc1Cl
InChIInChI=1S/C13H18Cl2N2S2/c1-4-5-9-11(14)16-13(17-12(9)15)10-6-18-7(2)8(3)19-10/h7-8,10H,4-6H2,1-3H3
InChIKeyNAZUGAFBQNYVGY-UHFFFAOYSA-N
XLogP5.03
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 ≤ 55.03
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-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine?
The IUPAC name of 4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine (CID 103344672) is 4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine.
What is the SMILES notation for 4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine?
The canonical SMILES for 4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine is CCCc1c(Cl)nc(C2CSC(C)C(C)S2)nc1Cl.
What is the InChIKey of 4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine?
The InChIKey is NAZUGAFBQNYVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2S2/c1-4-5-9-11(14)16-13(17-12(9)15)10-6-18-7(2)8(3)19-10/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine?
4,6-dichloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine has a molecular weight of 337.34 g/mol, XLogP of 5.03, 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-(5,6-dimethyl-1,4-dithian-2-yl)-5-propylpyrimidine is sourced from PubChem (CID 103344672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).