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

C25H27N5O — CID 160572474

IUPAC5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile
SMILESCC(C)Nc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1C#N
InChIInChI=1S/C25H27N5O/c1-18(2)28-23-8-5-20(16-21(23)17-26)24-9-10-27-25(29-24)15-19-3-6-22(7-4-19)30-11-13-31-14-12-30/h3-10,16,18,28H,11-15H2,1-2H3
InChIKeyRASNQSKGPDZXML-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.26
Rot. Bonds6

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

5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile (PubChem CID 160572474) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile
PubChem CID160572474
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile
SMILESCC(C)Nc1ccc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)cc1C#N
InChIInChI=1S/C25H27N5O/c1-18(2)28-23-8-5-20(16-21(23)17-26)24-9-10-27-25(29-24)15-19-3-6-22(7-4-19)30-11-13-31-14-12-30/h3-10,16,18,28H,11-15H2,1-2H3
InChIKeyRASNQSKGPDZXML-UHFFFAOYSA-N
XLogP4.26
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
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

5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 149471517
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
2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159444199
2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide
CID 162226109
4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146915900
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 159872137
N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide
CID 158723747

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile?
The IUPAC name of 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile (CID 160572474) is 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile.
What is the SMILES notation for 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile?
The canonical SMILES for 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile is CC(C)Nc1ccc(-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-ylamino)benzonitrile?
The InChIKey is RASNQSKGPDZXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-18(2)28-23-8-5-20(16-21(23)17-26)24-9-10-27-25(29-24)15-19-3-6-22(7-4-19)30-11-13-31-14-12-30/h3-10,16,18,28H,11-15H2,1-2H3.
What are the key properties of 5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile?
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile has a molecular weight of 413.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 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-ylamino)benzonitrile is sourced from PubChem (CID 160572474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).