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

C9H8ClN3OS — CID 63769732

IUPAC3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1nc(CCl)cs1
InChIInChI=1S/C9H8ClN3OS/c10-3-7-5-15-8(12-7)4-13-6-11-2-1-9(13)14/h1-2,5-6H,3-4H2
InChIKeyFVVKRRDEQSDNJC-UHFFFAOYSA-N
MW241.70 g/mol
LogP1.49
Rot. Bonds3

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

3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-4-one (PubChem CID 63769732) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-4-one
PubChem CID63769732
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1Cc1nc(CCl)cs1
InChIInChI=1S/C9H8ClN3OS/c10-3-7-5-15-8(12-7)4-13-6-11-2-1-9(13)14/h1-2,5-6H,3-4H2
InChIKeyFVVKRRDEQSDNJC-UHFFFAOYSA-N
XLogP1.49
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 51.49
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

2-[(2-Methyl-1,3-thiazol-4-yl)methylsulfanyl]-1-propan-2-ylpyrimidin-4-one
CID 53580622
3-[(2-Cyclopropyl-1,3-thiazol-4-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 118740628
1-[[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
CID 81319405
3-(1,3-Thiazol-4-ylmethyl)pyrimidin-4-one
CID 115696912
1-[[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one
CID 43138428
1-[[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl]pyridin-2-one
CID 43138432
1-[2-[4-(Chloromethyl)-1,3-thiazol-2-yl]ethyl]pyridin-2-one
CID 43138433
1-[3-[4-(Chloromethyl)-1,3-thiazol-2-yl]propyl]pyridin-2-one
CID 43138434
1-[[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione
CID 43138479
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-[[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyridin-2-one
CID 60876048

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-4-one (CID 63769732) is 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-4-one is O=c1ccncn1Cc1nc(CCl)cs1.
What is the InChIKey of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-4-one?
The InChIKey is FVVKRRDEQSDNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c10-3-7-5-15-8(12-7)4-13-6-11-2-1-9(13)14/h1-2,5-6H,3-4H2.
What are the key properties of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-4-one?
3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-4-one has a molecular weight of 241.70 g/mol, XLogP of 1.49, 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]pyrimidin-4-one is sourced from PubChem (CID 63769732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).