2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile

C25H25N5O2 — CID 159645836

IUPAC2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CNC1
InChIInChI=1S/C25H25N5O2/c26-15-20-14-19(3-6-24(20)32-22-16-27-17-22)23-7-8-28-25(29-23)13-18-1-4-21(5-2-18)30-9-11-31-12-10-30/h1-8,14,22,27H,9-13,16-17H2
InChIKeyYZNFDDJFAWFWGU-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.79
Rot. Bonds6

About 2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile

2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile (PubChem CID 159645836) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
PubChem CID159645836
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CNC1
InChIInChI=1S/C25H25N5O2/c26-15-20-14-19(3-6-24(20)32-22-16-27-17-22)23-7-8-28-25(29-23)13-18-1-4-21(5-2-18)30-9-11-31-12-10-30/h1-8,14,22,27H,9-13,16-17H2
InChIKeyYZNFDDJFAWFWGU-UHFFFAOYSA-N
XLogP2.79
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 149471517
2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
5-[2-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 147598583
5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158933140
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile
CID 160572474
2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159444199
5-[2-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;hydrate
CID 159194566
5-[2-[[5-(3-methoxyazetidin-1-yl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 160584541
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 159421591
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 159872137
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 149142313
5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158557459

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile (CID 159645836) is 2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CNC1.
What is the InChIKey of 2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is YZNFDDJFAWFWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c26-15-20-14-19(3-6-24(20)32-22-16-27-17-22)23-7-8-28-25(29-23)13-18-1-4-21(5-2-18)30-9-11-31-12-10-30/h1-8,14,22,27H,9-13,16-17H2.
What are the key properties of 2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 427.51 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 159645836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).