5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine

C11H13BrF2N2S2 — CID 114205862

IUPAC5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine
SMILESCC1SCCSC1c1ncc(CBr)c(C(F)F)n1
InChIInChI=1S/C11H13BrF2N2S2/c1-6-9(18-3-2-17-6)11-15-5-7(4-12)8(16-11)10(13)14/h5-6,9-10H,2-4H2,1H3
InChIKeyNOQNYVDXJIQKRU-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.22
Rot. Bonds3

About 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine

5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine (PubChem CID 114205862) has the molecular formula C11H13BrF2N2S2 and a molecular weight of 355.27 g/mol. Its IUPAC name is 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine
PubChem CID114205862
Molecular FormulaC11H13BrF2N2S2
Molecular Weight355.27 g/mol
Exact Mass353.97
IUPAC Name5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine
SMILESCC1SCCSC1c1ncc(CBr)c(C(F)F)n1
InChIInChI=1S/C11H13BrF2N2S2/c1-6-9(18-3-2-17-6)11-15-5-7(4-12)8(16-11)10(13)14/h5-6,9-10H,2-4H2,1H3
InChIKeyNOQNYVDXJIQKRU-UHFFFAOYSA-N
XLogP4.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.22
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-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine?
The IUPAC name of 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine (CID 114205862) is 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine.
What is the SMILES notation for 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine?
The canonical SMILES for 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine is CC1SCCSC1c1ncc(CBr)c(C(F)F)n1.
What is the InChIKey of 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine?
The InChIKey is NOQNYVDXJIQKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N2S2/c1-6-9(18-3-2-17-6)11-15-5-7(4-12)8(16-11)10(13)14/h5-6,9-10H,2-4H2,1H3.
What are the key properties of 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine?
5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine has a molecular weight of 355.27 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-(difluoromethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidine is sourced from PubChem (CID 114205862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).