6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate

C13H17N3O4 — CID 18442820

IUPAC6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate
SMILESCOC(=O)c1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H17N3O4/c1-13(2,3)20-12(18)16-6-8-5-14-10(11(17)19-4)15-9(8)7-16/h5H,6-7H2,1-4H3
InChIKeySFGJZWXBHBVJPV-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.51
Rot. Bonds1

About 6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate

6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate (PubChem CID 18442820) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate
PubChem CID18442820
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate
SMILESCOC(=O)c1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H17N3O4/c1-13(2,3)20-12(18)16-6-8-5-14-10(11(17)19-4)15-9(8)7-16/h5H,6-7H2,1-4H3
InChIKeySFGJZWXBHBVJPV-UHFFFAOYSA-N
XLogP1.51
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate (CID 18442820) is 6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate is COC(=O)c1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate?
The InChIKey is SFGJZWXBHBVJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(2,3)20-12(18)16-6-8-5-14-10(11(17)19-4)15-9(8)7-16/h5H,6-7H2,1-4H3.
What are the key properties of 6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate?
6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate has a molecular weight of 279.30 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 2-O-methyl 5,7-dihydropyrrolo[3,4-d]pyrimidine-2,6-dicarboxylate is sourced from PubChem (CID 18442820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).