4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione

C20H18N4S — CID 90670233

IUPAC4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCn1c(N)c2cc(-c3ccccc3)n(-c3ccccc3)c2nc1=S
InChIInChI=1S/C20H18N4S/c1-2-23-18(21)16-13-17(14-9-5-3-6-10-14)24(19(16)22-20(23)25)15-11-7-4-8-12-15/h3-13H,2,21H2,1H3
InChIKeyXVASCWYVGNXSLM-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.83
Rot. Bonds3

About 4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione

4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 90670233) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID90670233
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESCCn1c(N)c2cc(-c3ccccc3)n(-c3ccccc3)c2nc1=S
InChIInChI=1S/C20H18N4S/c1-2-23-18(21)16-13-17(14-9-5-3-6-10-14)24(19(16)22-20(23)25)15-11-7-4-8-12-15/h3-13H,2,21H2,1H3
InChIKeyXVASCWYVGNXSLM-UHFFFAOYSA-N
XLogP4.83
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione (CID 90670233) is 4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione is CCn1c(N)c2cc(-c3ccccc3)n(-c3ccccc3)c2nc1=S.
What is the InChIKey of 4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is XVASCWYVGNXSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-2-23-18(21)16-13-17(14-9-5-3-6-10-14)24(19(16)22-20(23)25)15-11-7-4-8-12-15/h3-13H,2,21H2,1H3.
What are the key properties of 4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione?
4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 346.46 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 90670233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).