2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

C19H21N3O4 — CID 24654115

IUPAC2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCCc1ccc(OCC(O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1
InChIInChI=1S/C19H21N3O4/c1-2-13-5-7-15(8-6-13)26-12-14(23)11-22-18(24)16(10-20)17-4-3-9-21(17)19(22)25/h5-8,14,23H,2-4,9,11-12H2,1H3
InChIKeyIUAJYLHRXBFYRK-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.83
Rot. Bonds6

About 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 24654115) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
PubChem CID24654115
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCCc1ccc(OCC(O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1
InChIInChI=1S/C19H21N3O4/c1-2-13-5-7-15(8-6-13)26-12-14(23)11-22-18(24)16(10-20)17-4-3-9-21(17)19(22)25/h5-8,14,23H,2-4,9,11-12H2,1H3
InChIKeyIUAJYLHRXBFYRK-UHFFFAOYSA-N
XLogP0.83
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 24654112
2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 24665010
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18087043
8-(azepan-1-yl)-7-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980683
8-(azepan-1-yl)-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3522942
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 18087083
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 42952066
4-[3-(4-ethylphenoxy)-2-hydroxypropyl]piperazin-2-one
CID 18086489
11-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 25491524
2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione
CID 40804129
1-(4-ethylphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol
CID 3395732
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 24654115) is 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is CCc1ccc(OCC(O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1.
What is the InChIKey of 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is IUAJYLHRXBFYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-2-13-5-7-15(8-6-13)26-12-14(23)11-22-18(24)16(10-20)17-4-3-9-21(17)19(22)25/h5-8,14,23H,2-4,9,11-12H2,1H3.
What are the key properties of 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 355.39 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 24654115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).