2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine

C53H68N8O3 — CID 158681093

IUPAC2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine
SMILESC.CC(C)(C)C=O.COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(CC(C)(C)C)CC2)c1.COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCNCC2)c1
InChIInChI=1S/C26H32N4O.C21H22N4O.C5H10O.CH4/c1-26(2,3)18-30-14-10-19(11-15-30)24-23(21-6-5-7-22(16-21)31-4)17-28-25(29-24)20-8-12-27-13-9-20;1-26-18-4-2-3-17(13-18)19-14-24-21(16-7-11-23-12-8-16)25-20(19)15-5-9-22-10-6-15;1-5(2,3)4-6;/h5-9,12-13,16-17,19H,10-11,14-15,18H2,1-4H3;2-4,7-8,11-15,22H,5-6,9-10H2,1H3;4H,1-3H3;1H4
InChIKeyIFDFOATZLHCCNH-UHFFFAOYSA-N
MW865.18 g/mol
LogP10.99
Rot. Bonds9

About 2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine

2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine (PubChem CID 158681093) has the molecular formula C53H68N8O3 and a molecular weight of 865.18 g/mol. Its IUPAC name is 2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine
PubChem CID158681093
Molecular FormulaC53H68N8O3
Molecular Weight865.18 g/mol
Exact Mass864.54
IUPAC Name2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine
SMILESC.CC(C)(C)C=O.COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(CC(C)(C)C)CC2)c1.COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCNCC2)c1
InChIInChI=1S/C26H32N4O.C21H22N4O.C5H10O.CH4/c1-26(2,3)18-30-14-10-19(11-15-30)24-23(21-6-5-7-22(16-21)31-4)17-28-25(29-24)20-8-12-27-13-9-20;1-26-18-4-2-3-17(13-18)19-14-24-21(16-7-11-23-12-8-16)25-20(19)15-5-9-22-10-6-15;1-5(2,3)4-6;/h5-9,12-13,16-17,19H,10-11,14-15,18H2,1-4H3;2-4,7-8,11-15,22H,5-6,9-10H2,1H3;4H,1-3H3;1H4
InChIKeyIFDFOATZLHCCNH-UHFFFAOYSA-N
XLogP10.99
TPSA128.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.18
LogP ≤ 510.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine with MolForge

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Launch Full Analysis

Related Compounds

5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine
CID 90058268
3-bromoprop-1-yne;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine;5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine
CID 159142932
5-(3-methoxyphenyl)-4-(1-prop-2-ynylpiperidin-4-yl)-2-pyridin-4-ylpyrimidine
CID 90058459
4-[1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine
CID 42321474
3-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-(4-fluorophenyl)pyrimidin-5-yl]benzonitrile
CID 71812248
3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile
CID 90058374
1-[4-(2-tert-butyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 46954737
1-[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 46965194
5-(3-chlorophenyl)-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-N,N-dimethylpyrimidin-2-amine
CID 90058477
N-[5-[[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]thiophen-2-yl]acetamide
CID 28783913
[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 42191212
4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine
CID 29151200

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine?
The IUPAC name of 2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine (CID 158681093) is 2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine is C.CC(C)(C)C=O.COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(CC(C)(C)C)CC2)c1.COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCNCC2)c1.
What is the InChIKey of 2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine?
The InChIKey is IFDFOATZLHCCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O.C21H22N4O.C5H10O.CH4/c1-26(2,3)18-30-14-10-19(11-15-30)24-23(21-6-5-7-22(16-21)31-4)17-28-25(29-24)20-8-12-27-13-9-20;1-26-18-4-2-3-17(13-18)19-14-24-21(16-7-11-23-12-8-16)25-20(19)15-5-9-22-10-6-15;1-5(2,3)4-6;/h5-9,12-13,16-17,19H,10-11,14-15,18H2,1-4H3;2-4,7-8,11-15,22H,5-6,9-10H2,1H3;4H,1-3H3;1H4.
What are the key properties of 2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine?
2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine has a molecular weight of 865.18 g/mol, XLogP of 10.99, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanal;4-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidine;methane;5-(3-methoxyphenyl)-4-piperidin-4-yl-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 158681093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).