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

C16H23N3O3S — CID 56738211

IUPAC(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)C1CCS(=O)(=O)CC1)C2
InChIInChI=1S/C16H23N3O3S/c1-16(2,3)15-17-8-12-9-19(10-13(12)18-15)14(20)11-4-6-23(21,22)7-5-11/h8,11H,4-7,9-10H2,1-3H3
InChIKeyYHTDRKAHLHFRLT-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.44
Rot. Bonds1

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

(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone (PubChem CID 56738211) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone
PubChem CID56738211
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone
SMILESCC(C)(C)c1ncc2c(n1)CN(C(=O)C1CCS(=O)(=O)CC1)C2
InChIInChI=1S/C16H23N3O3S/c1-16(2,3)15-17-8-12-9-19(10-13(12)18-15)14(20)11-4-6-23(21,22)7-5-11/h8,11H,4-7,9-10H2,1-3H3
InChIKeyYHTDRKAHLHFRLT-UHFFFAOYSA-N
XLogP1.44
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone (CID 56738211) is (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone is CC(C)(C)c1ncc2c(n1)CN(C(=O)C1CCS(=O)(=O)CC1)C2.
What is the InChIKey of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone?
The InChIKey is YHTDRKAHLHFRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-16(2,3)15-17-8-12-9-19(10-13(12)18-15)14(20)11-4-6-23(21,22)7-5-11/h8,11H,4-7,9-10H2,1-3H3.
What are the key properties of (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone?
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone has a molecular weight of 337.45 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 56738211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).