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

C10H10ClN3OS — CID 61225327

IUPAC3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2nc(CCl)cs2)cn1
InChIInChI=1S/C10H10ClN3OS/c1-7-2-10(15)14(6-12-7)4-9-13-8(3-11)5-16-9/h2,5-6H,3-4H2,1H3
InChIKeyIKOJBFHQSRQHPA-UHFFFAOYSA-N
MW255.73 g/mol
LogP1.80
Rot. Bonds3

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

3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one (PubChem CID 61225327) has the molecular formula C10H10ClN3OS and a molecular weight of 255.73 g/mol. Its IUPAC name is 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one
PubChem CID61225327
Molecular FormulaC10H10ClN3OS
Molecular Weight255.73 g/mol
Exact Mass255.02
IUPAC Name3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2nc(CCl)cs2)cn1
InChIInChI=1S/C10H10ClN3OS/c1-7-2-10(15)14(6-12-7)4-9-13-8(3-11)5-16-9/h2,5-6H,3-4H2,1H3
InChIKeyIKOJBFHQSRQHPA-UHFFFAOYSA-N
XLogP1.80
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 51.80
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-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one (CID 61225327) is 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(Cc2nc(CCl)cs2)cn1.
What is the InChIKey of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one?
The InChIKey is IKOJBFHQSRQHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OS/c1-7-2-10(15)14(6-12-7)4-9-13-8(3-11)5-16-9/h2,5-6H,3-4H2,1H3.
What are the key properties of 3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one?
3-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one has a molecular weight of 255.73 g/mol, XLogP of 1.80, 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]-6-methylpyrimidin-4-one is sourced from PubChem (CID 61225327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).