6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one

C13H20N4O — CID 58354101

IUPAC6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCC(C)(C)n1cc2cc(CCCN)[nH]c2nc1=O
InChIInChI=1S/C13H20N4O/c1-13(2,3)17-8-9-7-10(5-4-6-14)15-11(9)16-12(17)18/h7-8H,4-6,14H2,1-3H3,(H,15,16,18)
InChIKeyWCWNGVYRLGYTTL-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.37
Rot. Bonds3

About 6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 58354101) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID58354101
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCC(C)(C)n1cc2cc(CCCN)[nH]c2nc1=O
InChIInChI=1S/C13H20N4O/c1-13(2,3)17-8-9-7-10(5-4-6-14)15-11(9)16-12(17)18/h7-8H,4-6,14H2,1-3H3,(H,15,16,18)
InChIKeyWCWNGVYRLGYTTL-UHFFFAOYSA-N
XLogP1.37
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 58354101) is 6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is CC(C)(C)n1cc2cc(CCCN)[nH]c2nc1=O.
What is the InChIKey of 6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is WCWNGVYRLGYTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-13(2,3)17-8-9-7-10(5-4-6-14)15-11(9)16-12(17)18/h7-8H,4-6,14H2,1-3H3,(H,15,16,18).
What are the key properties of 6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 248.33 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-3-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 58354101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).