1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine

C31H25N3 — CID 171758275

IUPAC1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N3CCN4CCCN=C43)cc21
InChIInChI=1S/C31H25N3/c1-4-11-26-22(8-1)23-9-2-5-12-27(23)31(26)28-13-6-3-10-24(28)25-15-14-21(20-29(25)31)34-19-18-33-17-7-16-32-30(33)34/h1-6,8-15,20H,7,16-19H2
InChIKeyDYKWBZSVUPESRT-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.91
Rot. Bonds1

About 1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine

1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine (PubChem CID 171758275) has the molecular formula C31H25N3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine
PubChem CID171758275
Molecular FormulaC31H25N3
Molecular Weight439.56 g/mol
Exact Mass439.20
IUPAC Name1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N3CCN4CCCN=C43)cc21
InChIInChI=1S/C31H25N3/c1-4-11-26-22(8-1)23-9-2-5-12-27(23)31(26)28-13-6-3-10-24(28)25-15-14-21(20-29(25)31)34-19-18-33-17-7-16-32-30(33)34/h1-6,8-15,20H,7,16-19H2
InChIKeyDYKWBZSVUPESRT-UHFFFAOYSA-N
XLogP5.91
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine?
The IUPAC name of 1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine (CID 171758275) is 1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine?
The canonical SMILES for 1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(N3CCN4CCCN=C43)cc21.
What is the InChIKey of 1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine?
The InChIKey is DYKWBZSVUPESRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3/c1-4-11-26-22(8-1)23-9-2-5-12-27(23)31(26)28-13-6-3-10-24(28)25-15-14-21(20-29(25)31)34-19-18-33-17-7-16-32-30(33)34/h1-6,8-15,20H,7,16-19H2.
What are the key properties of 1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine?
1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine has a molecular weight of 439.56 g/mol, XLogP of 5.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9'-spirobi[fluorene]-2-yl)-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 171758275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).