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

C11H12ClN3OS — CID 63769734

IUPAC3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one
SMILESO=c1ccncn1CCCc1nc(CCl)cs1
InChIInChI=1S/C11H12ClN3OS/c12-6-9-7-17-10(14-9)2-1-5-15-8-13-4-3-11(15)16/h3-4,7-8H,1-2,5-6H2
InChIKeySJAVMBJXZKQTQX-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.07
Rot. Bonds5

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

3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one (PubChem CID 63769734) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one
PubChem CID63769734
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one
SMILESO=c1ccncn1CCCc1nc(CCl)cs1
InChIInChI=1S/C11H12ClN3OS/c12-6-9-7-17-10(14-9)2-1-5-15-8-13-4-3-11(15)16/h3-4,7-8H,1-2,5-6H2
InChIKeySJAVMBJXZKQTQX-UHFFFAOYSA-N
XLogP2.07
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.07
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 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one?
The IUPAC name of 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one (CID 63769734) is 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one?
The canonical SMILES for 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one is O=c1ccncn1CCCc1nc(CCl)cs1.
What is the InChIKey of 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one?
The InChIKey is SJAVMBJXZKQTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c12-6-9-7-17-10(14-9)2-1-5-15-8-13-4-3-11(15)16/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one?
3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one has a molecular weight of 269.76 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]pyrimidin-4-one is sourced from PubChem (CID 63769734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).