2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide

C23H23Cl2N5O2 — CID 122287476

IUPAC2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)n1
InChIInChI=1S/C23H23Cl2N5O2/c1-15-12-21(30-10-2-3-11-30)29-23(26-15)28-18-7-5-17(6-8-18)27-22(31)14-32-20-9-4-16(24)13-19(20)25/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyQQYQFYGPHSPEOX-UHFFFAOYSA-N
MW472.38 g/mol
LogP5.45
Rot. Bonds7

About 2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide

2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide (PubChem CID 122287476) has the molecular formula C23H23Cl2N5O2 and a molecular weight of 472.38 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
PubChem CID122287476
Molecular FormulaC23H23Cl2N5O2
Molecular Weight472.38 g/mol
Exact Mass471.12
IUPAC Name2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)n1
InChIInChI=1S/C23H23Cl2N5O2/c1-15-12-21(30-10-2-3-11-30)29-23(26-15)28-18-7-5-17(6-8-18)27-22(31)14-32-20-9-4-16(24)13-19(20)25/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyQQYQFYGPHSPEOX-UHFFFAOYSA-N
XLogP5.45
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxyphenoxy)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 122287797
2-(4-chlorophenyl)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 56922137
2,5-dichloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 121032327
1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
CID 27478215
3,4-dimethoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478293
2-(2,4-dichlorophenoxy)-N-(6-piperidin-1-ylpyrimidin-4-yl)acetamide
CID 90544493
N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 1039828
2-(2,4-dichlorophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 723348
2-(4-methyl-6-oxopyrimidin-1-yl)-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 122287923
2-(2,4-dichlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]acetamide
CID 58646209
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122287655
N-[2-(4-aminopiperidin-1-yl)-4-methylquinolin-6-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 58646148

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide (CID 122287476) is 2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)n1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide?
The InChIKey is QQYQFYGPHSPEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5O2/c1-15-12-21(30-10-2-3-11-30)29-23(26-15)28-18-7-5-17(6-8-18)27-22(31)14-32-20-9-4-16(24)13-19(20)25/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,27,31)(H,26,28,29).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide?
2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide has a molecular weight of 472.38 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 122287476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).