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

C14H18ClN3OS — CID 63769730

IUPAC3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCc2nc(CCl)cs2)c(C)n1
InChIInChI=1S/C14H18ClN3OS/c1-10-7-14(19)18(11(2)16-10)6-4-3-5-13-17-12(8-15)9-20-13/h7,9H,3-6,8H2,1-2H3
InChIKeySIGKKLLQYRABML-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.08
Rot. Bonds6

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

3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 63769730) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one
PubChem CID63769730
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCCc2nc(CCl)cs2)c(C)n1
InChIInChI=1S/C14H18ClN3OS/c1-10-7-14(19)18(11(2)16-10)6-4-3-5-13-17-12(8-15)9-20-13/h7,9H,3-6,8H2,1-2H3
InChIKeySIGKKLLQYRABML-UHFFFAOYSA-N
XLogP3.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79370631
3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310390
4-(chloromethyl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-thiazole
CID 43138459
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-4-methylpiperazine-2,3-dione
CID 62928945
1-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperidin-2-one
CID 104680243
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione
CID 63801214
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazine-2,6-dione
CID 66073494
4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-3-methylpiperazin-2-one
CID 63606669
2,6-dimethyl-3-(4-oxohexyl)pyrimidin-4-one
CID 106801775
(2S,6R)-4-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylmorpholine
CID 104959751
4-(chloromethyl)-2-[3-(3,4-dimethylphenoxy)propyl]-1,3-thiazole
CID 43320166
3-[3-(5-amino-2-oxo-1-pyridinyl)propyl]-2,6-dimethylpyrimidin-4-one
CID 63770039

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one (CID 63769730) is 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CCCCc2nc(CCl)cs2)c(C)n1.
What is the InChIKey of 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is SIGKKLLQYRABML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-10-7-14(19)18(11(2)16-10)6-4-3-5-13-17-12(8-15)9-20-13/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one?
3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 311.84 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63769730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).