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

C12H13ClFN3O2S — CID 63556800

IUPAC1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCCc2nc(CCl)cs2)cc1F
InChIInChI=1S/C12H13ClFN3O2S/c13-5-8-7-20-10(15-8)3-1-2-4-17-6-9(14)11(18)16-12(17)19/h6-7H,1-5H2,(H,16,18,19)
InChIKeyMXAAPCUWAGBVQN-UHFFFAOYSA-N
MW317.77 g/mol
LogP1.89
Rot. Bonds6

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

1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 63556800) has the molecular formula C12H13ClFN3O2S and a molecular weight of 317.77 g/mol. Its IUPAC name is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione
PubChem CID63556800
Molecular FormulaC12H13ClFN3O2S
Molecular Weight317.77 g/mol
Exact Mass317.04
IUPAC Name1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCCc2nc(CCl)cs2)cc1F
InChIInChI=1S/C12H13ClFN3O2S/c13-5-8-7-20-10(15-8)3-1-2-4-17-6-9(14)11(18)16-12(17)19/h6-7H,1-5H2,(H,16,18,19)
InChIKeyMXAAPCUWAGBVQN-UHFFFAOYSA-N
XLogP1.89
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-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-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione (CID 63556800) is 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCCCc2nc(CCl)cs2)cc1F.
What is the InChIKey of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is MXAAPCUWAGBVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S/c13-5-8-7-20-10(15-8)3-1-2-4-17-6-9(14)11(18)16-12(17)19/h6-7H,1-5H2,(H,16,18,19).
What are the key properties of 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione?
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 317.77 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 63556800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).