3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one

C11H12ClN3OS — CID 63769891

IUPAC3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2nc(CCl)cs2)c(C)n1
InChIInChI=1S/C11H12ClN3OS/c1-7-3-11(16)15(8(2)13-7)5-10-14-9(4-12)6-17-10/h3,6H,4-5H2,1-2H3
InChIKeyKPLJXIRWJAJMDX-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.10
Rot. Bonds3

About 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one

3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 63769891) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one
PubChem CID63769891
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2nc(CCl)cs2)c(C)n1
InChIInChI=1S/C11H12ClN3OS/c1-7-3-11(16)15(8(2)13-7)5-10-14-9(4-12)6-17-10/h3,6H,4-5H2,1-2H3
InChIKeyKPLJXIRWJAJMDX-UHFFFAOYSA-N
XLogP2.10
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-Fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrido[1,2-a]pyrimidin-4-one
CID 89741136
3-Fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrido[1,2-a]pyrimidin-4-one
CID 141381177
1-[[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319405
3-[(2-Methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 126857674
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]-(diethylamino)methylidene]formamide
CID 20242908
7-Chloro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199826
1-[4-[[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]ethanone
CID 43138350
1-[[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl]pyridin-2-one
CID 43138432
3-[3-[4-(Chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one
CID 55236261
3-[[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl]-1-ethylpyrimidine-2,4-dione
CID 55239380
1-[3-[4-(Chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one
CID 60876046
1-[2-[4-(Chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyridin-2-one
CID 60876047

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one (CID 63769891) is 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(Cc2nc(CCl)cs2)c(C)n1.
What is the InChIKey of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is KPLJXIRWJAJMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-7-3-11(16)15(8(2)13-7)5-10-14-9(4-12)6-17-10/h3,6H,4-5H2,1-2H3.
What are the key properties of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one?
3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 269.76 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63769891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).