tert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C17H20N4O2 — CID 139378491

IUPACtert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC1c2cnc(-c3ccccn3)nc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20N4O2/c1-11-12-9-19-15(13-7-5-6-8-18-13)20-14(12)10-21(11)16(22)23-17(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyRAOSZIZTOLLJIB-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 139378491) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID139378491
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nametert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC1c2cnc(-c3ccccn3)nc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H20N4O2/c1-11-12-9-19-15(13-7-5-6-8-18-13)20-14(12)10-21(11)16(22)23-17(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyRAOSZIZTOLLJIB-UHFFFAOYSA-N
XLogP3.35
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 139378491) is tert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC1c2cnc(-c3ccccn3)nc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is RAOSZIZTOLLJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-12-9-19-15(13-7-5-6-8-18-13)20-14(12)10-21(11)16(22)23-17(2,3)4/h5-9,11H,10H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2-pyridin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 139378491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).