7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine

C22H29N3O4S — CID 20805892

IUPAC7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine
SMILESCCOCCOc1ccc(-c2cc3nccn3c(SCC)n2)cc1OCCOCC
InChIInChI=1S/C22H29N3O4S/c1-4-26-11-13-28-19-8-7-17(15-20(19)29-14-12-27-5-2)18-16-21-23-9-10-25(21)22(24-18)30-6-3/h7-10,15-16H,4-6,11-14H2,1-3H3
InChIKeyVTAFVYMFBQDQJU-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.34
Rot. Bonds13

About 7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine

7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine (PubChem CID 20805892) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine.

Molecular Properties

Compound Name7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine
PubChem CID20805892
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine
SMILESCCOCCOc1ccc(-c2cc3nccn3c(SCC)n2)cc1OCCOCC
InChIInChI=1S/C22H29N3O4S/c1-4-26-11-13-28-19-8-7-17(15-20(19)29-14-12-27-5-2)18-16-21-23-9-10-25(21)22(24-18)30-6-3/h7-10,15-16H,4-6,11-14H2,1-3H3
InChIKeyVTAFVYMFBQDQJU-UHFFFAOYSA-N
XLogP4.34
TPSA67.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine?
The IUPAC name of 7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine (CID 20805892) is 7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine.
What is the SMILES notation for 7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine?
The canonical SMILES for 7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine is CCOCCOc1ccc(-c2cc3nccn3c(SCC)n2)cc1OCCOCC.
What is the InChIKey of 7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine?
The InChIKey is VTAFVYMFBQDQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-4-26-11-13-28-19-8-7-17(15-20(19)29-14-12-27-5-2)18-16-21-23-9-10-25(21)22(24-18)30-6-3/h7-10,15-16H,4-6,11-14H2,1-3H3.
What are the key properties of 7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine?
7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine has a molecular weight of 431.56 g/mol, XLogP of 4.34, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,4-bis(2-ethoxyethoxy)phenyl]-5-ethylsulfanylimidazo[1,2-c]pyrimidine is sourced from PubChem (CID 20805892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).