4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine

C14H17ClN2OS — CID 79114375

IUPAC4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine
SMILESC=CCCCOCc1nc(Cl)c2c(C)c(C)sc2n1
InChIInChI=1S/C14H17ClN2OS/c1-4-5-6-7-18-8-11-16-13(15)12-9(2)10(3)19-14(12)17-11/h4H,1,5-8H2,2-3H3
InChIKeyFJLHHWYWMFGXPH-UHFFFAOYSA-N
MW296.82 g/mol
LogP4.44
Rot. Bonds6

About 4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine

4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine (PubChem CID 79114375) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine
PubChem CID79114375
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine
SMILESC=CCCCOCc1nc(Cl)c2c(C)c(C)sc2n1
InChIInChI=1S/C14H17ClN2OS/c1-4-5-6-7-18-8-11-16-13(15)12-9(2)10(3)19-14(12)17-11/h4H,1,5-8H2,2-3H3
InChIKeyFJLHHWYWMFGXPH-UHFFFAOYSA-N
XLogP4.44
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine (CID 79114375) is 4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine is C=CCCCOCc1nc(Cl)c2c(C)c(C)sc2n1.
What is the InChIKey of 4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine?
The InChIKey is FJLHHWYWMFGXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-4-5-6-7-18-8-11-16-13(15)12-9(2)10(3)19-14(12)17-11/h4H,1,5-8H2,2-3H3.
What are the key properties of 4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine?
4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine has a molecular weight of 296.82 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6-dimethyl-2-(pent-4-enoxymethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 79114375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).