2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C16H25N3 — CID 114741398

IUPAC2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCC(C)c1nc(C2CCCCCC2)nc2c1CNC2
InChIInChI=1S/C16H25N3/c1-11(2)15-13-9-17-10-14(13)18-16(19-15)12-7-5-3-4-6-8-12/h11-12,17H,3-10H2,1-2H3
InChIKeySTQKJXRZAXODBA-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.64
Rot. Bonds2

About 2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114741398) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114741398
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCC(C)c1nc(C2CCCCCC2)nc2c1CNC2
InChIInChI=1S/C16H25N3/c1-11(2)15-13-9-17-10-14(13)18-16(19-15)12-7-5-3-4-6-8-12/h11-12,17H,3-10H2,1-2H3
InChIKeySTQKJXRZAXODBA-UHFFFAOYSA-N
XLogP3.64
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114741398) is 2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is CC(C)c1nc(C2CCCCCC2)nc2c1CNC2.
What is the InChIKey of 2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is STQKJXRZAXODBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-11(2)15-13-9-17-10-14(13)18-16(19-15)12-7-5-3-4-6-8-12/h11-12,17H,3-10H2,1-2H3.
What are the key properties of 2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 259.40 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114741398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).