1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione

C10H9ClFN3O2S — CID 63556798

IUPAC1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCc2nc(CCl)cs2)cc1F
InChIInChI=1S/C10H9ClFN3O2S/c11-3-6-5-18-8(13-6)1-2-15-4-7(12)9(16)14-10(15)17/h4-5H,1-3H2,(H,14,16,17)
InChIKeyIURQERXSKBDCLT-UHFFFAOYSA-N
MW289.72 g/mol
LogP1.11
Rot. Bonds4

About 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione

1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 63556798) has the molecular formula C10H9ClFN3O2S and a molecular weight of 289.72 g/mol. Its IUPAC name is 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione
PubChem CID63556798
Molecular FormulaC10H9ClFN3O2S
Molecular Weight289.72 g/mol
Exact Mass289.01
IUPAC Name1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCc2nc(CCl)cs2)cc1F
InChIInChI=1S/C10H9ClFN3O2S/c11-3-6-5-18-8(13-6)1-2-15-4-7(12)9(16)14-10(15)17/h4-5H,1-3H2,(H,14,16,17)
InChIKeyIURQERXSKBDCLT-UHFFFAOYSA-N
XLogP1.11
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione (CID 63556798) is 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCc2nc(CCl)cs2)cc1F.
What is the InChIKey of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is IURQERXSKBDCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3O2S/c11-3-6-5-18-8(13-6)1-2-15-4-7(12)9(16)14-10(15)17/h4-5H,1-3H2,(H,14,16,17).
What are the key properties of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione?
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 289.72 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 63556798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).