1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone

C15H23N3OS — CID 56742127

IUPAC1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C15H23N3OS/c1-5-6-20-10-13(19)18-8-11-7-16-14(15(2,3)4)17-12(11)9-18/h7H,5-6,8-10H2,1-4H3
InChIKeyYNBJETWQABXDMV-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.76
Rot. Bonds4

About 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone (PubChem CID 56742127) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone
PubChem CID56742127
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)N1Cc2cnc(C(C)(C)C)nc2C1
InChIInChI=1S/C15H23N3OS/c1-5-6-20-10-13(19)18-8-11-7-16-14(15(2,3)4)17-12(11)9-18/h7H,5-6,8-10H2,1-4H3
InChIKeyYNBJETWQABXDMV-UHFFFAOYSA-N
XLogP2.76
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone?
The IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone (CID 56742127) is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone is CCCSCC(=O)N1Cc2cnc(C(C)(C)C)nc2C1.
What is the InChIKey of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone?
The InChIKey is YNBJETWQABXDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-5-6-20-10-13(19)18-8-11-7-16-14(15(2,3)4)17-12(11)9-18/h7H,5-6,8-10H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone?
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone has a molecular weight of 293.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-propylsulfanylethanone is sourced from PubChem (CID 56742127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).