6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol

C17H15ClN2O — CID 10379967

IUPAC6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol
SMILESOC1(c2cccc(Cl)c2)c2ccccc2C2=NCCCN21
InChIInChI=1S/C17H15ClN2O/c18-13-6-3-5-12(11-13)17(21)15-8-2-1-7-14(15)16-19-9-4-10-20(16)17/h1-3,5-8,11,21H,4,9-10H2
InChIKeyZTSMFSRRQVVDJN-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.00
Rot. Bonds1

About 6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol

6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol (PubChem CID 10379967) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol.

Molecular Properties

Compound Name6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol
PubChem CID10379967
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol
SMILESOC1(c2cccc(Cl)c2)c2ccccc2C2=NCCCN21
InChIInChI=1S/C17H15ClN2O/c18-13-6-3-5-12(11-13)17(21)15-8-2-1-7-14(15)16-19-9-4-10-20(16)17/h1-3,5-8,11,21H,4,9-10H2
InChIKeyZTSMFSRRQVVDJN-UHFFFAOYSA-N
XLogP3.00
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol?
The IUPAC name of 6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol (CID 10379967) is 6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol.
What is the SMILES notation for 6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol?
The canonical SMILES for 6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol is OC1(c2cccc(Cl)c2)c2ccccc2C2=NCCCN21.
What is the InChIKey of 6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol?
The InChIKey is ZTSMFSRRQVVDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c18-13-6-3-5-12(11-13)17(21)15-8-2-1-7-14(15)16-19-9-4-10-20(16)17/h1-3,5-8,11,21H,4,9-10H2.
What are the key properties of 6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol?
6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol has a molecular weight of 298.77 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol is sourced from PubChem (CID 10379967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).