2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile

C26H28N4O4 — CID 157452609

IUPAC2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile
SMILESCOc1cc(Cc2nccc(-c3ccc(OC)c(C#N)c3)n2)cc(OCCN2CCOCC2)c1
InChIInChI=1S/C26H28N4O4/c1-31-22-13-19(14-23(17-22)34-12-9-30-7-10-33-11-8-30)15-26-28-6-5-24(29-26)20-3-4-25(32-2)21(16-20)18-27/h3-6,13-14,16-17H,7-12,15H2,1-2H3
InChIKeyBSYZNOPUDORCHH-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.33
Rot. Bonds9

About 2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile

2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile (PubChem CID 157452609) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile
PubChem CID157452609
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile
SMILESCOc1cc(Cc2nccc(-c3ccc(OC)c(C#N)c3)n2)cc(OCCN2CCOCC2)c1
InChIInChI=1S/C26H28N4O4/c1-31-22-13-19(14-23(17-22)34-12-9-30-7-10-33-11-8-30)15-26-28-6-5-24(29-26)20-3-4-25(32-2)21(16-20)18-27/h3-6,13-14,16-17H,7-12,15H2,1-2H3
InChIKeyBSYZNOPUDORCHH-UHFFFAOYSA-N
XLogP3.33
TPSA89.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 148647912
2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 153135904
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 149471517
2-methoxy-5-[2-[(5-methoxy-2-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146694832
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfinamide;hydrate
CID 159744578
N-[2-cyano-4-[2-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]pyrimidin-4-yl]phenyl]-2-methylpropanamide
CID 162226109
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
2-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 159872137
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxy-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 159325749
2-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 159934983
tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 162081133

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile (CID 157452609) is 2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile is COc1cc(Cc2nccc(-c3ccc(OC)c(C#N)c3)n2)cc(OCCN2CCOCC2)c1.
What is the InChIKey of 2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is BSYZNOPUDORCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-31-22-13-19(14-23(17-22)34-12-9-30-7-10-33-11-8-30)15-26-28-6-5-24(29-26)20-3-4-25(32-2)21(16-20)18-27/h3-6,13-14,16-17H,7-12,15H2,1-2H3.
What are the key properties of 2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile?
2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 460.53 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-[[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 157452609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).