3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile

C18H18N4O2 — CID 124741803

IUPAC3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2CN(C(=O)CCc3ccncn3)CCO2)c1
InChIInChI=1S/C18H18N4O2/c19-11-14-2-1-3-15(10-14)17-12-22(8-9-24-17)18(23)5-4-16-6-7-20-13-21-16/h1-3,6-7,10,13,17H,4-5,8-9,12H2/t17-/m1/s1
InChIKeyWXBWZFSHJOIMMJ-QGZVFWFLSA-N
MW322.37 g/mol
LogP1.88
Rot. Bonds4

About 3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile

3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile (PubChem CID 124741803) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile
PubChem CID124741803
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2CN(C(=O)CCc3ccncn3)CCO2)c1
InChIInChI=1S/C18H18N4O2/c19-11-14-2-1-3-15(10-14)17-12-22(8-9-24-17)18(23)5-4-16-6-7-20-13-21-16/h1-3,6-7,10,13,17H,4-5,8-9,12H2/t17-/m1/s1
InChIKeyWXBWZFSHJOIMMJ-QGZVFWFLSA-N
XLogP1.88
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile
CID 124741802
3-[(2R)-4-[3-(4-hydroxyphenyl)propanoyl]morpholin-2-yl]benzonitrile
CID 124883023
(2R)-2-(3-cyanophenyl)-N-methyl-N-propan-2-ylmorpholine-4-carboxamide
CID 124884126
4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid
CID 122020926
(2R)-N-[(3-cyanophenyl)methyl]-2-(3-hydroxyphenyl)morpholine-4-carboxamide
CID 129393763
1-[(2R)-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-pyridin-4-ylpropan-1-one
CID 95180794
3-[(2S)-4-[1-(2-methoxyethyl)pyrazole-3-carbonyl]morpholin-2-yl]benzonitrile
CID 124741580
3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile
CID 10177405
1-[(2R)-2-pyridin-4-ylmorpholin-4-yl]-3-thiophen-2-ylpropan-1-one
CID 124986253
4-[3-[2-(4-fluorophenyl)morpholin-4-yl]-3-oxopropyl]benzonitrile
CID 134044332
3-[(2R)-4-(1-prop-2-enylcyclobutanecarbonyl)morpholin-2-yl]benzonitrile
CID 124887188
3-[4-(2-piperidin-1-yl-1,3-thiazole-4-carbonyl)morpholin-2-yl]benzonitrile
CID 155954220

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile?
The IUPAC name of 3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile (CID 124741803) is 3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile.
What is the SMILES notation for 3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile?
The canonical SMILES for 3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile is N#Cc1cccc([C@H]2CN(C(=O)CCc3ccncn3)CCO2)c1.
What is the InChIKey of 3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile?
The InChIKey is WXBWZFSHJOIMMJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18N4O2/c19-11-14-2-1-3-15(10-14)17-12-22(8-9-24-17)18(23)5-4-16-6-7-20-13-21-16/h1-3,6-7,10,13,17H,4-5,8-9,12H2/t17-/m1/s1.
What are the key properties of 3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile?
3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile is sourced from PubChem (CID 124741803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).