3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine

C9H13ClN2S — CID 155166861

IUPAC3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine
SMILESCC1(C)CN=C2SC=C(CCl)N2C1
InChIInChI=1S/C9H13ClN2S/c1-9(2)5-11-8-12(6-9)7(3-10)4-13-8/h4H,3,5-6H2,1-2H3
InChIKeyZGAMQNLUGKYFGK-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.51
Rot. Bonds1

About 3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine

3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine (PubChem CID 155166861) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine.

Molecular Properties

Compound Name3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine
PubChem CID155166861
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine
SMILESCC1(C)CN=C2SC=C(CCl)N2C1
InChIInChI=1S/C9H13ClN2S/c1-9(2)5-11-8-12(6-9)7(3-10)4-13-8/h4H,3,5-6H2,1-2H3
InChIKeyZGAMQNLUGKYFGK-UHFFFAOYSA-N
XLogP2.51
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine?
The IUPAC name of 3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine (CID 155166861) is 3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine.
What is the SMILES notation for 3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine?
The canonical SMILES for 3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine is CC1(C)CN=C2SC=C(CCl)N2C1.
What is the InChIKey of 3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine?
The InChIKey is ZGAMQNLUGKYFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-9(2)5-11-8-12(6-9)7(3-10)4-13-8/h4H,3,5-6H2,1-2H3.
What are the key properties of 3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine?
3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine has a molecular weight of 216.74 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-6,6-dimethyl-5,7-dihydro-[1,3]thiazolo[3,2-a]pyrimidine is sourced from PubChem (CID 155166861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).