4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine

C12H15ClN4S — CID 63392635

IUPAC4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine
SMILESClCCN1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C12H15ClN4S/c13-2-3-16-4-6-17(7-5-16)12-11-10(1-8-18-11)14-9-15-12/h1,8-9H,2-7H2
InChIKeyDDUHGVNLMKCKSD-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.05
Rot. Bonds3

About 4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine

4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine (PubChem CID 63392635) has the molecular formula C12H15ClN4S and a molecular weight of 282.80 g/mol. Its IUPAC name is 4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine
PubChem CID63392635
Molecular FormulaC12H15ClN4S
Molecular Weight282.80 g/mol
Exact Mass282.07
IUPAC Name4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine
SMILESClCCN1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C12H15ClN4S/c13-2-3-16-4-6-17(7-5-16)12-11-10(1-8-18-11)14-9-15-12/h1,8-9H,2-7H2
InChIKeyDDUHGVNLMKCKSD-UHFFFAOYSA-N
XLogP2.05
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.05
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 4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine (CID 63392635) is 4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine is ClCCN1CCN(c2ncnc3ccsc23)CC1.
What is the InChIKey of 4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine?
The InChIKey is DDUHGVNLMKCKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4S/c13-2-3-16-4-6-17(7-5-16)12-11-10(1-8-18-11)14-9-15-12/h1,8-9H,2-7H2.
What are the key properties of 4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine?
4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine has a molecular weight of 282.80 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 63392635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).