2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine

C9H13N3 — CID 155382100

IUPAC2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine
SMILESCC(C)C1=NC2NC=CC2C=N1
InChIInChI=1S/C9H13N3/c1-6(2)8-11-5-7-3-4-10-9(7)12-8/h3-7,9-10H,1-2H3
InChIKeyAKHDGVOFTOJGAJ-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.18
Rot. Bonds1

About 2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine

2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine (PubChem CID 155382100) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine
PubChem CID155382100
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine
SMILESCC(C)C1=NC2NC=CC2C=N1
InChIInChI=1S/C9H13N3/c1-6(2)8-11-5-7-3-4-10-9(7)12-8/h3-7,9-10H,1-2H3
InChIKeyAKHDGVOFTOJGAJ-UHFFFAOYSA-N
XLogP1.18
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine (CID 155382100) is 2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine is CC(C)C1=NC2NC=CC2C=N1.
What is the InChIKey of 2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine?
The InChIKey is AKHDGVOFTOJGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-6(2)8-11-5-7-3-4-10-9(7)12-8/h3-7,9-10H,1-2H3.
What are the key properties of 2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine?
2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine has a molecular weight of 163.22 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-7,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 155382100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).