2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile

C29H32N4O3 — CID 71115511

IUPAC2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)nc(OCC(=O)N2CCOCC2)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C29H32N4O3/c1-3-4-9-27-26(18-22-10-12-23(13-11-22)25-8-6-5-7-24(25)19-30)29(32-21(2)31-27)36-20-28(34)33-14-16-35-17-15-33/h5-8,10-13H,3-4,9,14-18,20H2,1-2H3
InChIKeyGXNAIDBZZSOXNG-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.49
Rot. Bonds9

About 2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile

2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile (PubChem CID 71115511) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile
PubChem CID71115511
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile
SMILESCCCCc1nc(C)nc(OCC(=O)N2CCOCC2)c1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C29H32N4O3/c1-3-4-9-27-26(18-22-10-12-23(13-11-22)25-8-6-5-7-24(25)19-30)29(32-21(2)31-27)36-20-28(34)33-14-16-35-17-15-33/h5-8,10-13H,3-4,9,14-18,20H2,1-2H3
InChIKeyGXNAIDBZZSOXNG-UHFFFAOYSA-N
XLogP4.49
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile with MolForge

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Related Compounds

2-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxyacetic acid
CID 154323592
2-[4-[(4-butyl-6-ethenyl-2-methylpyrimidin-5-yl)methyl]phenyl]benzonitrile
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3-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxypropyl acetate
CID 159152467
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2-[4-[[1-(1,3-benzodioxol-5-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
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ethyl 2-[[7-butyl-8-[[4-(2-cyanophenyl)phenyl]methyl]-5-methyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]sulfanyl]acetate
CID 54464774
2-[4-[[4-butyl-1-(3-hydroxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
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2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
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2-[4-[[4-butyl-2-methyl-1-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706113
2-[4-[[4-butyl-2-methyl-1-(1,2-oxazol-3-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 66706070
2-[4-[[4-butyl-1-(2-hydroxy-3,3-dimethylbutyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460137
2-[4-[[4-butyl-1-(2-hydroxy-2-phenylethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile (CID 71115511) is 2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile is CCCCc1nc(C)nc(OCC(=O)N2CCOCC2)c1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile?
The InChIKey is GXNAIDBZZSOXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-3-4-9-27-26(18-22-10-12-23(13-11-22)25-8-6-5-7-24(25)19-30)29(32-21(2)31-27)36-20-28(34)33-14-16-35-17-15-33/h5-8,10-13H,3-4,9,14-18,20H2,1-2H3.
What are the key properties of 2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile?
2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 484.60 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-butyl-2-methyl-6-(2-morpholin-4-yl-2-oxoethoxy)pyrimidin-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 71115511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).