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

C9H8ClN3OS — CID 43138428

IUPAC1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one
SMILESO=c1ncccn1Cc1nc(CCl)cs1
InChIInChI=1S/C9H8ClN3OS/c10-4-7-6-15-8(12-7)5-13-3-1-2-11-9(13)14/h1-3,6H,4-5H2
InChIKeyJTHKHFTUFXADST-UHFFFAOYSA-N
MW241.70 g/mol
LogP1.49
Rot. Bonds3

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

1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one (PubChem CID 43138428) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one
PubChem CID43138428
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one
SMILESO=c1ncccn1Cc1nc(CCl)cs1
InChIInChI=1S/C9H8ClN3OS/c10-4-7-6-15-8(12-7)5-13-3-1-2-11-9(13)14/h1-3,6H,4-5H2
InChIKeyJTHKHFTUFXADST-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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one?
The IUPAC name of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one (CID 43138428) is 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one.
What is the SMILES notation for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one?
The canonical SMILES for 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one is O=c1ncccn1Cc1nc(CCl)cs1.
What is the InChIKey of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one?
The InChIKey is JTHKHFTUFXADST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c10-4-7-6-15-8(12-7)5-13-3-1-2-11-9(13)14/h1-3,6H,4-5H2.
What are the key properties of 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one?
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-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 1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]pyrimidin-2-one is sourced from PubChem (CID 43138428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).