5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine

C12H15ClF2N2S2 — CID 114205508

IUPAC5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine
SMILESCCC1SCCSC1c1ncc(CCl)c(C(F)F)n1
InChIInChI=1S/C12H15ClF2N2S2/c1-2-8-10(19-4-3-18-8)12-16-6-7(5-13)9(17-12)11(14)15/h6,8,10-11H,2-5H2,1H3
InChIKeyHUHLXPKQLYDWOD-UHFFFAOYSA-N
MW324.85 g/mol
LogP4.45
Rot. Bonds4

About 5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine

5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine (PubChem CID 114205508) has the molecular formula C12H15ClF2N2S2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine
PubChem CID114205508
Molecular FormulaC12H15ClF2N2S2
Molecular Weight324.85 g/mol
Exact Mass324.03
IUPAC Name5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine
SMILESCCC1SCCSC1c1ncc(CCl)c(C(F)F)n1
InChIInChI=1S/C12H15ClF2N2S2/c1-2-8-10(19-4-3-18-8)12-16-6-7(5-13)9(17-12)11(14)15/h6,8,10-11H,2-5H2,1H3
InChIKeyHUHLXPKQLYDWOD-UHFFFAOYSA-N
XLogP4.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine?
The IUPAC name of 5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine (CID 114205508) is 5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine?
The canonical SMILES for 5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine is CCC1SCCSC1c1ncc(CCl)c(C(F)F)n1.
What is the InChIKey of 5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine?
The InChIKey is HUHLXPKQLYDWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2S2/c1-2-8-10(19-4-3-18-8)12-16-6-7(5-13)9(17-12)11(14)15/h6,8,10-11H,2-5H2,1H3.
What are the key properties of 5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine?
5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine has a molecular weight of 324.85 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-(difluoromethyl)-2-(3-ethyl-1,4-dithian-2-yl)pyrimidine is sourced from PubChem (CID 114205508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).