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

C12H14ClN3OS — CID 61225140

IUPAC3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCc2nc(CCl)cs2)cn1
InChIInChI=1S/C12H14ClN3OS/c1-9-5-12(17)16(8-14-9)4-2-3-11-15-10(6-13)7-18-11/h5,7-8H,2-4,6H2,1H3
InChIKeyPOIMCGSQQGHSAX-UHFFFAOYSA-N
MW283.78 g/mol
LogP2.38
Rot. Bonds5

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

3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyrimidin-4-one (PubChem CID 61225140) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyrimidin-4-one
PubChem CID61225140
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCc2nc(CCl)cs2)cn1
InChIInChI=1S/C12H14ClN3OS/c1-9-5-12(17)16(8-14-9)4-2-3-11-15-10(6-13)7-18-11/h5,7-8H,2-4,6H2,1H3
InChIKeyPOIMCGSQQGHSAX-UHFFFAOYSA-N
XLogP2.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.38
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]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyrimidin-4-one (CID 61225140) is 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CCCc2nc(CCl)cs2)cn1.
What is the InChIKey of 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyrimidin-4-one?
The InChIKey is POIMCGSQQGHSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-9-5-12(17)16(8-14-9)4-2-3-11-15-10(6-13)7-18-11/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyrimidin-4-one?
3-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-6-methylpyrimidin-4-one has a molecular weight of 283.78 g/mol, XLogP of 2.38, 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]-6-methylpyrimidin-4-one is sourced from PubChem (CID 61225140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).