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

C20H21N3O3 — CID 169489830

IUPAC5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C1NCNC2C1C(c1cccc(OCCO)c1)=CN2c1ccccc1
InChIInChI=1S/C20H21N3O3/c24-9-10-26-16-8-4-5-14(11-16)17-12-23(15-6-2-1-3-7-15)19-18(17)20(25)22-13-21-19/h1-8,11-12,18-19,21,24H,9-10,13H2,(H,22,25)
InChIKeyRVKDHAMJOZBCLW-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.54
Rot. Bonds5

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

5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 169489830) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID169489830
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C1NCNC2C1C(c1cccc(OCCO)c1)=CN2c1ccccc1
InChIInChI=1S/C20H21N3O3/c24-9-10-26-16-8-4-5-14(11-16)17-12-23(15-6-2-1-3-7-15)19-18(17)20(25)22-13-21-19/h1-8,11-12,18-19,21,24H,9-10,13H2,(H,22,25)
InChIKeyRVKDHAMJOZBCLW-UHFFFAOYSA-N
XLogP1.54
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one (CID 169489830) is 5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one is O=C1NCNC2C1C(c1cccc(OCCO)c1)=CN2c1ccccc1.
What is the InChIKey of 5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is RVKDHAMJOZBCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-9-10-26-16-8-4-5-14(11-16)17-12-23(15-6-2-1-3-7-15)19-18(17)20(25)22-13-21-19/h1-8,11-12,18-19,21,24H,9-10,13H2,(H,22,25).
What are the key properties of 5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 351.41 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169489830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).