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

C9H7ClFN3O2S — CID 63556799

IUPAC1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2nc(CCl)cs2)cc1F
InChIInChI=1S/C9H7ClFN3O2S/c10-1-5-4-17-7(12-5)3-14-2-6(11)8(15)13-9(14)16/h2,4H,1,3H2,(H,13,15,16)
InChIKeyUHTCDMJPYSOZKI-UHFFFAOYSA-N
MW275.69 g/mol
LogP0.92
Rot. Bonds3

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

1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 63556799) has the molecular formula C9H7ClFN3O2S and a molecular weight of 275.69 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione
PubChem CID63556799
Molecular FormulaC9H7ClFN3O2S
Molecular Weight275.69 g/mol
Exact Mass274.99
IUPAC Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2nc(CCl)cs2)cc1F
InChIInChI=1S/C9H7ClFN3O2S/c10-1-5-4-17-7(12-5)3-14-2-6(11)8(15)13-9(14)16/h2,4H,1,3H2,(H,13,15,16)
InChIKeyUHTCDMJPYSOZKI-UHFFFAOYSA-N
XLogP0.92
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 50.92
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-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione (CID 63556799) is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2nc(CCl)cs2)cc1F.
What is the InChIKey of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is UHTCDMJPYSOZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3O2S/c10-1-5-4-17-7(12-5)3-14-2-6(11)8(15)13-9(14)16/h2,4H,1,3H2,(H,13,15,16).
What are the key properties of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione?
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 275.69 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 63556799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).