3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one

C11H12ClN3OS — CID 61225326

IUPAC3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCc2nc(CCl)cs2)cn1
InChIInChI=1S/C11H12ClN3OS/c1-8-4-11(16)15(7-13-8)3-2-10-14-9(5-12)6-17-10/h4,6-7H,2-3,5H2,1H3
InChIKeyYPXOOWGJHSRBLK-UHFFFAOYSA-N
MW269.76 g/mol
LogP1.99
Rot. Bonds4

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

3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one (PubChem CID 61225326) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one
PubChem CID61225326
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCc2nc(CCl)cs2)cn1
InChIInChI=1S/C11H12ClN3OS/c1-8-4-11(16)15(7-13-8)3-2-10-14-9(5-12)6-17-10/h4,6-7H,2-3,5H2,1H3
InChIKeyYPXOOWGJHSRBLK-UHFFFAOYSA-N
XLogP1.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 51.99
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-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one (CID 61225326) is 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CCc2nc(CCl)cs2)cn1.
What is the InChIKey of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one?
The InChIKey is YPXOOWGJHSRBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c1-8-4-11(16)15(7-13-8)3-2-10-14-9(5-12)6-17-10/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one?
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one has a molecular weight of 269.76 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 61225326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).