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

C12H16N4O3 — CID 67065842

IUPACtert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(C(N)=O)nc2C1
InChIInChI=1S/C12H16N4O3/c1-12(2,3)19-11(18)16-5-7-4-14-10(9(13)17)15-8(7)6-16/h4H,5-6H2,1-3H3,(H2,13,17)
InChIKeyIXRJKMURHHBEOR-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.83
Rot. Bonds1

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

tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 67065842) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID67065842
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Nametert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(C(N)=O)nc2C1
InChIInChI=1S/C12H16N4O3/c1-12(2,3)19-11(18)16-5-7-4-14-10(9(13)17)15-8(7)6-16/h4H,5-6H2,1-3H3,(H2,13,17)
InChIKeyIXRJKMURHHBEOR-UHFFFAOYSA-N
XLogP0.83
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 67065842) is tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cnc(C(N)=O)nc2C1.
What is the InChIKey of tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is IXRJKMURHHBEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-12(2,3)19-11(18)16-5-7-4-14-10(9(13)17)15-8(7)6-16/h4H,5-6H2,1-3H3,(H2,13,17).
What are the key properties of tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 67065842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).