5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one

C19H19N3O2 — CID 169489805

IUPAC5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(C2=CN(c3ccccc3)C3NCNC(=O)C23)c1
InChIInChI=1S/C19H19N3O2/c1-24-15-9-5-6-13(10-15)16-11-22(14-7-3-2-4-8-14)18-17(16)19(23)21-12-20-18/h2-11,17-18,20H,12H2,1H3,(H,21,23)
InChIKeyASXIZLAFLJVDKA-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.18
Rot. Bonds3

About 5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one

5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 169489805) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID169489805
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(C2=CN(c3ccccc3)C3NCNC(=O)C23)c1
InChIInChI=1S/C19H19N3O2/c1-24-15-9-5-6-13(10-15)16-11-22(14-7-3-2-4-8-14)18-17(16)19(23)21-12-20-18/h2-11,17-18,20H,12H2,1H3,(H,21,23)
InChIKeyASXIZLAFLJVDKA-UHFFFAOYSA-N
XLogP2.18
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one (CID 169489805) is 5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one is COc1cccc(C2=CN(c3ccccc3)C3NCNC(=O)C23)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is ASXIZLAFLJVDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-24-15-9-5-6-13(10-15)16-11-22(14-7-3-2-4-8-14)18-17(16)19(23)21-12-20-18/h2-11,17-18,20H,12H2,1H3,(H,21,23).
What are the key properties of 5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 321.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169489805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).