4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile

C27H28N4O3 — CID 159521106

IUPAC4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
SMILESCOc1cc(-c2nc(Cc3ccc(N4CCOCC4)cc3)ncc2C)ccc1CC(=O)CC#N
InChIInChI=1S/C27H28N4O3/c1-19-18-29-26(15-20-3-7-23(8-4-20)31-11-13-34-14-12-31)30-27(19)22-6-5-21(25(17-22)33-2)16-24(32)9-10-28/h3-8,17-18H,9,11-16H2,1-2H3
InChIKeyMBUPPRNNAMQCJJ-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.91
Rot. Bonds8

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

4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile (PubChem CID 159521106) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
PubChem CID159521106
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
SMILESCOc1cc(-c2nc(Cc3ccc(N4CCOCC4)cc3)ncc2C)ccc1CC(=O)CC#N
InChIInChI=1S/C27H28N4O3/c1-19-18-29-26(15-20-3-7-23(8-4-20)31-11-13-34-14-12-31)30-27(19)22-6-5-21(25(17-22)33-2)16-24(32)9-10-28/h3-8,17-18H,9,11-16H2,1-2H3
InChIKeyMBUPPRNNAMQCJJ-UHFFFAOYSA-N
XLogP3.91
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 159699553
N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide
CID 158730778
N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide
CID 58228974
1-ethyl-3-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]urea
CID 58228944
2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
3-methyl-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylaniline
CID 158520670
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 149471517
tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 159548197
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
3-(2-methoxy-5-morpholin-4-ylphenyl)propanoic acid
CID 117417021

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile?
The IUPAC name of 4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile (CID 159521106) is 4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile.
What is the SMILES notation for 4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile?
The canonical SMILES for 4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile is COc1cc(-c2nc(Cc3ccc(N4CCOCC4)cc3)ncc2C)ccc1CC(=O)CC#N.
What is the InChIKey of 4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile?
The InChIKey is MBUPPRNNAMQCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-19-18-29-26(15-20-3-7-23(8-4-20)31-11-13-34-14-12-31)30-27(19)22-6-5-21(25(17-22)33-2)16-24(32)9-10-28/h3-8,17-18H,9,11-16H2,1-2H3.
What are the key properties of 4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile?
4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile has a molecular weight of 456.55 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile is sourced from PubChem (CID 159521106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).