2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide

C22H26N6O2 — CID 44530120

IUPAC2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCN(C)CC(=O)Nc1ccc(Nc2nccc(NCC(O)c3ccccc3)n2)cc1
InChIInChI=1S/C22H26N6O2/c1-28(2)15-21(30)25-17-8-10-18(11-9-17)26-22-23-13-12-20(27-22)24-14-19(29)16-6-4-3-5-7-16/h3-13,19,29H,14-15H2,1-2H3,(H,25,30)(H2,23,24,26,27)
InChIKeyBLJQCFZAIUZRLG-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.87
Rot. Bonds9

About 2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide

2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 44530120) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID44530120
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCN(C)CC(=O)Nc1ccc(Nc2nccc(NCC(O)c3ccccc3)n2)cc1
InChIInChI=1S/C22H26N6O2/c1-28(2)15-21(30)25-17-8-10-18(11-9-17)26-22-23-13-12-20(27-22)24-14-19(29)16-6-4-3-5-7-16/h3-13,19,29H,14-15H2,1-2H3,(H,25,30)(H2,23,24,26,27)
InChIKeyBLJQCFZAIUZRLG-UHFFFAOYSA-N
XLogP2.87
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide (CID 44530120) is 2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is CN(C)CC(=O)Nc1ccc(Nc2nccc(NCC(O)c3ccccc3)n2)cc1.
What is the InChIKey of 2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is BLJQCFZAIUZRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-28(2)15-21(30)25-17-8-10-18(11-9-17)26-22-23-13-12-20(27-22)24-14-19(29)16-6-4-3-5-7-16/h3-13,19,29H,14-15H2,1-2H3,(H,25,30)(H2,23,24,26,27).
What are the key properties of 2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide?
2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 406.49 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 44530120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).