3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile

C20H21N5O2 — CID 128974450

IUPAC3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCOC(c3ccnc(N4CCCC4)n3)C2)c1
InChIInChI=1S/C20H21N5O2/c21-13-15-4-3-5-16(12-15)19(26)25-10-11-27-18(14-25)17-6-7-22-20(23-17)24-8-1-2-9-24/h3-7,12,18H,1-2,8-11,14H2
InChIKeyNYLHMGNEPREYQT-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.16
Rot. Bonds3

About 3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile

3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile (PubChem CID 128974450) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile
PubChem CID128974450
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCOC(c3ccnc(N4CCCC4)n3)C2)c1
InChIInChI=1S/C20H21N5O2/c21-13-15-4-3-5-16(12-15)19(26)25-10-11-27-18(14-25)17-6-7-22-20(23-17)24-8-1-2-9-24/h3-7,12,18H,1-2,8-11,14H2
InChIKeyNYLHMGNEPREYQT-UHFFFAOYSA-N
XLogP2.16
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)-[(2S)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 129334104
[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 110115860
[(2R)-2-(6-amino-2-pyridinyl)morpholin-4-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 125021944
1-benzofuran-3-yl-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 128967255
(5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 129331728
6-methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]-1H-pyrimidin-2-one
CID 128993964
3-[2-(bromomethyl)morpholine-4-carbonyl]benzonitrile
CID 81211073
[(2R)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 124968695
[(1R,2R)-2-cyclopropylcyclopropyl]-[(2R)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 129338509
3-[(3R)-3-(1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 124891483
N-(1-methyl-2-oxopyrrolidin-3-yl)-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carboxamide
CID 128990958
[3-(methoxymethyl)phenyl]-[(2S)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 125009284

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile?
The IUPAC name of 3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile (CID 128974450) is 3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile?
The canonical SMILES for 3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCOC(c3ccnc(N4CCCC4)n3)C2)c1.
What is the InChIKey of 3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile?
The InChIKey is NYLHMGNEPREYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c21-13-15-4-3-5-16(12-15)19(26)25-10-11-27-18(14-25)17-6-7-22-20(23-17)24-8-1-2-9-24/h3-7,12,18H,1-2,8-11,14H2.
What are the key properties of 3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile?
3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile has a molecular weight of 363.42 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)morpholine-4-carbonyl]benzonitrile is sourced from PubChem (CID 128974450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).