tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C12H17N3O3S — CID 97103129

IUPACtert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESC[S@@](=O)c1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H17N3O3S/c1-12(2,3)18-11(16)15-6-8-5-13-10(19(4)17)14-9(8)7-15/h5H,6-7H2,1-4H3/t19-/m1/s1
InChIKeyRKSRNBGSTGSKOS-LJQANCHMSA-N
MW283.35 g/mol
LogP1.46
Rot. Bonds1

About tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 97103129) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID97103129
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Nametert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESC[S@@](=O)c1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H17N3O3S/c1-12(2,3)18-11(16)15-6-8-5-13-10(19(4)17)14-9(8)7-15/h5H,6-7H2,1-4H3/t19-/m1/s1
InChIKeyRKSRNBGSTGSKOS-LJQANCHMSA-N
XLogP1.46
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate
CID 174481911
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
tert-butyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 168701772
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680
tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 137495556
tert-butyl 2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 168692884
tert-butyl 6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 163817292
tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357
tert-butyl 2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46261777
tert-butyl 2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 124518676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 97103129) is tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is C[S@@](=O)c1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is RKSRNBGSTGSKOS-LJQANCHMSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-12(2,3)18-11(16)15-6-8-5-13-10(19(4)17)14-9(8)7-15/h5H,6-7H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 97103129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).