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

C21H23N3O3 — CID 169489836

IUPAC5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESC[C@H](O)COc1ccc(C2=CN(c3ccccc3)C3NCNC(=O)C23)cc1
InChIInChI=1S/C21H23N3O3/c1-14(25)12-27-17-9-7-15(8-10-17)18-11-24(16-5-3-2-4-6-16)20-19(18)21(26)23-13-22-20/h2-11,14,19-20,22,25H,12-13H2,1H3,(H,23,26)/t14-,19?,20?/m0/s1
InChIKeyFAPMQKURXYRWTI-JAGHRAMZSA-N
MW365.43 g/mol
LogP1.93
Rot. Bonds5

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

5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 169489836) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID169489836
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESC[C@H](O)COc1ccc(C2=CN(c3ccccc3)C3NCNC(=O)C23)cc1
InChIInChI=1S/C21H23N3O3/c1-14(25)12-27-17-9-7-15(8-10-17)18-11-24(16-5-3-2-4-6-16)20-19(18)21(26)23-13-22-20/h2-11,14,19-20,22,25H,12-13H2,1H3,(H,23,26)/t14-,19?,20?/m0/s1
InChIKeyFAPMQKURXYRWTI-JAGHRAMZSA-N
XLogP1.93
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2,3-dihydroxypropoxy)phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one
CID 169489847
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
acetic acid;1-phenoxypropan-2-ol
CID 68567525
ethyl 4-(4-oxo-5-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoate
CID 169489873
ethane;1-phenoxypropan-2-ol
CID 90926921
ethane;1-phenoxypropan-2-ol;propane
CID 90979198
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(1-phenoxypropan-2-ol)
CID 91213625
1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol
CID 71294649
1-ethoxypropan-2-ol;1-phenoxypropan-2-ol
CID 70813597
3-ethyl-4-(2-hydroxy-3-phenoxypropyl)piperazin-2-one
CID 111436423

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one (CID 169489836) is 5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one is C[C@H](O)COc1ccc(C2=CN(c3ccccc3)C3NCNC(=O)C23)cc1.
What is the InChIKey of 5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is FAPMQKURXYRWTI-JAGHRAMZSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14(25)12-27-17-9-7-15(8-10-17)18-11-24(16-5-3-2-4-6-16)20-19(18)21(26)23-13-22-20/h2-11,14,19-20,22,25H,12-13H2,1H3,(H,23,26)/t14-,19?,20?/m0/s1.
What are the key properties of 5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one?
5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 365.43 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-2-hydroxypropoxy]phenyl]-7-phenyl-2,3,4a,7a-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169489836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).