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

C9H8ClN3O2S — CID 43138479

IUPAC1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2nc(CCl)cs2)c(=O)[nH]1
InChIInChI=1S/C9H8ClN3O2S/c10-3-6-5-16-8(11-6)4-13-2-1-7(14)12-9(13)15/h1-2,5H,3-4H2,(H,12,14,15)
InChIKeyAEFVZAJNDUGYEI-UHFFFAOYSA-N
MW257.70 g/mol
LogP0.78
Rot. Bonds3

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

1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione (PubChem CID 43138479) has the molecular formula C9H8ClN3O2S and a molecular weight of 257.70 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione
PubChem CID43138479
Molecular FormulaC9H8ClN3O2S
Molecular Weight257.70 g/mol
Exact Mass257.00
IUPAC Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2nc(CCl)cs2)c(=O)[nH]1
InChIInChI=1S/C9H8ClN3O2S/c10-3-6-5-16-8(11-6)4-13-2-1-7(14)12-9(13)15/h1-2,5H,3-4H2,(H,12,14,15)
InChIKeyAEFVZAJNDUGYEI-UHFFFAOYSA-N
XLogP0.78
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 50.78
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]pyrimidine-2,4-dione?
The IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione (CID 43138479) is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione is O=c1ccn(Cc2nc(CCl)cs2)c(=O)[nH]1.
What is the InChIKey of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is AEFVZAJNDUGYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2S/c10-3-6-5-16-8(11-6)4-13-2-1-7(14)12-9(13)15/h1-2,5H,3-4H2,(H,12,14,15).
What are the key properties of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione?
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 257.70 g/mol, XLogP of 0.78, 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]pyrimidine-2,4-dione is sourced from PubChem (CID 43138479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).