4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine

C6H7N3 — CID 176545565

IUPAC4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine
SMILESC1=CC2CN=CNC2=N1
InChIInChI=1S/C6H7N3/c1-2-8-6-5(1)3-7-4-9-6/h1-2,4-5H,3H2,(H,7,8,9)
InChIKeyXJOCVVFKPGZCSX-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.16
Rot. Bonds

About 4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine

4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine (PubChem CID 176545565) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine
PubChem CID176545565
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine
SMILESC1=CC2CN=CNC2=N1
InChIInChI=1S/C6H7N3/c1-2-8-6-5(1)3-7-4-9-6/h1-2,4-5H,3H2,(H,7,8,9)
InChIKeyXJOCVVFKPGZCSX-UHFFFAOYSA-N
XLogP0.16
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine (CID 176545565) is 4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine is C1=CC2CN=CNC2=N1.
What is the InChIKey of 4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is XJOCVVFKPGZCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3/c1-2-8-6-5(1)3-7-4-9-6/h1-2,4-5H,3H2,(H,7,8,9).
What are the key properties of 4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine?
4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 121.14 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a-dihydro-1H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 176545565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).