5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile

C25H26N4O2 — CID 149471517

IUPAC5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1C#N
InChIInChI=1S/C25H26N4O2/c1-18(2)31-24-8-5-20(16-21(24)17-26)23-9-10-27-25(28-23)15-19-3-6-22(7-4-19)29-11-13-30-14-12-29/h3-10,16,18H,11-15H2,1-2H3
InChIKeyZBLLDUZQHZUXIU-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.23
Rot. Bonds6

About 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile

5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 149471517) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
PubChem CID149471517
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1C#N
InChIInChI=1S/C25H26N4O2/c1-18(2)31-24-8-5-20(16-21(24)17-26)23-9-10-27-25(28-23)15-19-3-6-22(7-4-19)29-11-13-30-14-12-29/h3-10,16,18H,11-15H2,1-2H3
InChIKeyZBLLDUZQHZUXIU-UHFFFAOYSA-N
XLogP4.23
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile
CID 160572474
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159444199
3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea
CID 159191974
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 149142313
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 159421591
3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146915900
4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 159872137
2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 157452609
5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159137789

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile (CID 149471517) is 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1C#N.
What is the InChIKey of 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is ZBLLDUZQHZUXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18(2)31-24-8-5-20(16-21(24)17-26)23-9-10-27-25(28-23)15-19-3-6-22(7-4-19)29-11-13-30-14-12-29/h3-10,16,18H,11-15H2,1-2H3.
What are the key properties of 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile?
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 414.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 149471517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).