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

C11H12ClN3O2S — CID 63801214

IUPAC3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(CCc2nc(CCl)cs2)c1=O
InChIInChI=1S/C11H12ClN3O2S/c1-14-4-3-10(16)15(11(14)17)5-2-9-13-8(6-12)7-18-9/h3-4,7H,2,5-6H2,1H3
InChIKeySYLDELSAQLZEJI-UHFFFAOYSA-N
MW285.76 g/mol
LogP0.99
Rot. Bonds4

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

3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione (PubChem CID 63801214) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione
PubChem CID63801214
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione
SMILESCn1ccc(=O)n(CCc2nc(CCl)cs2)c1=O
InChIInChI=1S/C11H12ClN3O2S/c1-14-4-3-10(16)15(11(14)17)5-2-9-13-8(6-12)7-18-9/h3-4,7H,2,5-6H2,1H3
InChIKeySYLDELSAQLZEJI-UHFFFAOYSA-N
XLogP0.99
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione (CID 63801214) is 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione is Cn1ccc(=O)n(CCc2nc(CCl)cs2)c1=O.
What is the InChIKey of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione?
The InChIKey is SYLDELSAQLZEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c1-14-4-3-10(16)15(11(14)17)5-2-9-13-8(6-12)7-18-9/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione?
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 285.76 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 63801214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).