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

C21H23N3O4 — CID 169489847

IUPAC5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C1NCNC2C1C(c1ccc(OCC(O)CO)cc1)=CN2c1ccccc1
InChIInChI=1S/C21H23N3O4/c25-11-16(26)12-28-17-8-6-14(7-9-17)18-10-24(15-4-2-1-3-5-15)20-19(18)21(27)23-13-22-20/h1-10,16,19-20,22,25-26H,11-13H2,(H,23,27)
InChIKeyMJKBRVDAAALESW-UHFFFAOYSA-N
MW381.43 g/mol
LogP0.90
Rot. Bonds6

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

5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 169489847) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID169489847
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C1NCNC2C1C(c1ccc(OCC(O)CO)cc1)=CN2c1ccccc1
InChIInChI=1S/C21H23N3O4/c25-11-16(26)12-28-17-8-6-14(7-9-17)18-10-24(15-4-2-1-3-5-15)20-19(18)21(27)23-13-22-20/h1-10,16,19-20,22,25-26H,11-13H2,(H,23,27)
InChIKeyMJKBRVDAAALESW-UHFFFAOYSA-N
XLogP0.90
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
CID 169489836
5-[4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
CID 169489831
5-[4-[2-hydroxy-3-(4-methyl-3-oxopiperazin-1-yl)propoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
CID 169489833
5-[3-(2-hydroxyethoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
CID 169489830
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
actinium;3-phenoxypropane-1,2-diol
CID 22981458
3-[4-(4-hydroxy-7-phenyl-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]propane-1,2-diol
CID 138555810
3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate
CID 169489873
(2R)-3-(4-pyrazol-1-ylphenoxy)propane-1,2-diol
CID 171439964
3-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-4-hydroxy-1H-imidazol-2-one
CID 91018538

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one (CID 169489847) is 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one is O=C1NCNC2C1C(c1ccc(OCC(O)CO)cc1)=CN2c1ccccc1.
What is the InChIKey of 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is MJKBRVDAAALESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-11-16(26)12-28-17-8-6-14(7-9-17)18-10-24(15-4-2-1-3-5-15)20-19(18)21(27)23-13-22-20/h1-10,16,19-20,22,25-26H,11-13H2,(H,23,27).
What are the key properties of 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 381.43 g/mol, XLogP of 0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169489847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).