N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide

C26H29N5O3 — CID 22051524

IUPACN-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)nc(CNc2ccc(NC(=O)C3CC(=O)N(CC(O)c4ccccc4)C3)cc2)n1
InChIInChI=1S/C26H29N5O3/c1-17-12-18(2)29-24(28-17)14-27-21-8-10-22(11-9-21)30-26(34)20-13-25(33)31(15-20)16-23(32)19-6-4-3-5-7-19/h3-12,20,23,27,32H,13-16H2,1-2H3,(H,30,34)
InChIKeyFELCAFLYFMGFQK-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.23
Rot. Bonds8

About N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 22051524) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID22051524
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC NameN-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(C)nc(CNc2ccc(NC(=O)C3CC(=O)N(CC(O)c4ccccc4)C3)cc2)n1
InChIInChI=1S/C26H29N5O3/c1-17-12-18(2)29-24(28-17)14-27-21-8-10-22(11-9-21)30-26(34)20-13-25(33)31(15-20)16-23(32)19-6-4-3-5-7-19/h3-12,20,23,27,32H,13-16H2,1-2H3,(H,30,34)
InChIKeyFELCAFLYFMGFQK-UHFFFAOYSA-N
XLogP3.23
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(9-ethylcarbazol-3-yl)-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide
CID 10151399
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 22051514
(3R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 1154558
1-(2-methylpropyl)-5-oxo-N-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46420018
N-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46597202
(3R)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 35672749
N-(4-acetamidophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 42997175
(3R)-1-(2-methoxyethyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 94045996
1-(2-methylpropyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 113182040
(3R)-N-[3-chloro-4-[[(2S)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 95349759
(3R)-1-benzyl-N-(4-bromo-3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529257
N-[4-(tert-butylcarbamoyl)phenyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46598239

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide (CID 22051524) is N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide is Cc1cc(C)nc(CNc2ccc(NC(=O)C3CC(=O)N(CC(O)c4ccccc4)C3)cc2)n1.
What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FELCAFLYFMGFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-17-12-18(2)29-24(28-17)14-27-21-8-10-22(11-9-21)30-26(34)20-13-25(33)31(15-20)16-23(32)19-6-4-3-5-7-19/h3-12,20,23,27,32H,13-16H2,1-2H3,(H,30,34).
What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide?
N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)methylamino]phenyl]-1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 22051524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).