1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione

C11H12ClN3O2S — CID 43320588

IUPAC1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCc2nc(CCl)cs2)c(=O)[nH]1
InChIInChI=1S/C11H12ClN3O2S/c12-6-8-7-18-10(13-8)2-1-4-15-5-3-9(16)14-11(15)17/h3,5,7H,1-2,4,6H2,(H,14,16,17)
InChIKeyQQUWSEPFDKCGAK-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.36
Rot. Bonds5

About 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione

1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione (PubChem CID 43320588) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione
PubChem CID43320588
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCc2nc(CCl)cs2)c(=O)[nH]1
InChIInChI=1S/C11H12ClN3O2S/c12-6-8-7-18-10(13-8)2-1-4-15-5-3-9(16)14-11(15)17/h3,5,7H,1-2,4,6H2,(H,14,16,17)
InChIKeyQQUWSEPFDKCGAK-UHFFFAOYSA-N
XLogP1.36
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione (CID 43320588) is 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione is O=c1ccn(CCCc2nc(CCl)cs2)c(=O)[nH]1.
What is the InChIKey of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione?
The InChIKey is QQUWSEPFDKCGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c12-6-8-7-18-10(13-8)2-1-4-15-5-3-9(16)14-11(15)17/h3,5,7H,1-2,4,6H2,(H,14,16,17).
What are the key properties of 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione?
1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione has a molecular weight of 285.76 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 43320588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).