2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile

C22H25N3O4 — CID 51933549

IUPAC2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile
SMILESC=CCc1ccccc1OC[C@H](O)Cn1c(=O)c(C#N)c2n(c1=O)CCCCC2
InChIInChI=1S/C22H25N3O4/c1-2-8-16-9-5-6-11-20(16)29-15-17(26)14-25-21(27)18(13-23)19-10-4-3-7-12-24(19)22(25)28/h2,5-6,9,11,17,26H,1,3-4,7-8,10,12,14-15H2/t17-/m1/s1
InChIKeyKNJGKVSQFMFWFA-QGZVFWFLSA-N
MW395.46 g/mol
LogP1.78
Rot. Bonds7

About 2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile

2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile (PubChem CID 51933549) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile
PubChem CID51933549
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile
SMILESC=CCc1ccccc1OC[C@H](O)Cn1c(=O)c(C#N)c2n(c1=O)CCCCC2
InChIInChI=1S/C22H25N3O4/c1-2-8-16-9-5-6-11-20(16)29-15-17(26)14-25-21(27)18(13-23)19-10-4-3-7-12-24(19)22(25)28/h2,5-6,9,11,17,26H,1,3-4,7-8,10,12,14-15H2/t17-/m1/s1
InChIKeyKNJGKVSQFMFWFA-QGZVFWFLSA-N
XLogP1.78
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 25480925
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 24654115
2-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 24665010
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
3-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 51223027
2-[(2S)-2-hydroxy-2-phenylethyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 32532729
3-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51223241
1-(2,3-dihydroindol-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 138959543
3-[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 750544
1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770396
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 723040
1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4619097

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile?
The IUPAC name of 2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile (CID 51933549) is 2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile.
What is the SMILES notation for 2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile?
The canonical SMILES for 2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile is C=CCc1ccccc1OC[C@H](O)Cn1c(=O)c(C#N)c2n(c1=O)CCCCC2.
What is the InChIKey of 2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile?
The InChIKey is KNJGKVSQFMFWFA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-2-8-16-9-5-6-11-20(16)29-15-17(26)14-25-21(27)18(13-23)19-10-4-3-7-12-24(19)22(25)28/h2,5-6,9,11,17,26H,1,3-4,7-8,10,12,14-15H2/t17-/m1/s1.
What are the key properties of 2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile?
2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile has a molecular weight of 395.46 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile is sourced from PubChem (CID 51933549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).