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

C14H18ClN3O2S — CID 79370631

IUPAC3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CCCCc1nc(CCl)cs1
InChIInChI=1S/C14H18ClN3O2S/c1-10-7-13(19)18(14(16-10)20-2)6-4-3-5-12-17-11(8-15)9-21-12/h7,9H,3-6,8H2,1-2H3
InChIKeyZYLIPAGCXNVSGI-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.78
Rot. Bonds7

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

3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 79370631) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one
PubChem CID79370631
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CCCCc1nc(CCl)cs1
InChIInChI=1S/C14H18ClN3O2S/c1-10-7-13(19)18(14(16-10)20-2)6-4-3-5-12-17-11(8-15)9-21-12/h7,9H,3-6,8H2,1-2H3
InChIKeyZYLIPAGCXNVSGI-UHFFFAOYSA-N
XLogP2.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(Chloromethyl)-1,3-thiazol-2-yl]butyl]pyridin-2-one
CID 54966901
3-[3-[4-(Chloromethyl)-1,3-thiazol-2-yl]propyl]-2,6-dimethylpyrimidin-4-one
CID 55236261
1-[3-[4-(Chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyridin-2-one
CID 60876046
3-[3-[4-(Chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyrimidin-4-one
CID 61225140
3-[2-[4-(Chloromethyl)-1,3-thiazol-2-yl]ethyl]-6-methylpyrimidin-4-one
CID 61225326
3-[[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl]-6-methylpyrimidin-4-one
CID 61225327
1-[4-[4-(Chloromethyl)-1,3-thiazol-2-yl]butyl]-6-methylpyridin-2-one
CID 61523465
3-[4-[4-(Chloromethyl)-1,3-thiazol-2-yl]butyl]-6-methylpyrimidin-4-one
CID 61523508
1-[4-[4-(Chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpyridin-2-one
CID 62961054
1-[4-[4-(Chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpyridin-2-one
CID 63172783
3-[4-[4-(Chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one
CID 63769730
3-[4-[4-(Chloromethyl)-1,3-thiazol-2-yl]butyl]pyrimidin-4-one
CID 63769733

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one (CID 79370631) is 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one is COc1nc(C)cc(=O)n1CCCCc1nc(CCl)cs1.
What is the InChIKey of 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is ZYLIPAGCXNVSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-10-7-13(19)18(14(16-10)20-2)6-4-3-5-12-17-11(8-15)9-21-12/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one?
3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one has a molecular weight of 327.84 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 79370631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).