2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide

C20H25ClFN5O — CID 23026769

IUPAC2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCN(C)c1ccnc(NC2CCC(NC(=O)Cc3ccc(F)cc3Cl)CC2)n1
InChIInChI=1S/C20H25ClFN5O/c1-27(2)18-9-10-23-20(26-18)25-16-7-5-15(6-8-16)24-19(28)11-13-3-4-14(22)12-17(13)21/h3-4,9-10,12,15-16H,5-8,11H2,1-2H3,(H,24,28)(H,23,25,26)
InChIKeyHLFLZJBBFSGPAM-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.42
Rot. Bonds6

About 2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide

2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 23026769) has the molecular formula C20H25ClFN5O and a molecular weight of 405.91 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide
PubChem CID23026769
Molecular FormulaC20H25ClFN5O
Molecular Weight405.91 g/mol
Exact Mass405.17
IUPAC Name2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCN(C)c1ccnc(NC2CCC(NC(=O)Cc3ccc(F)cc3Cl)CC2)n1
InChIInChI=1S/C20H25ClFN5O/c1-27(2)18-9-10-23-20(26-18)25-16-7-5-15(6-8-16)24-19(28)11-13-3-4-14(22)12-17(13)21/h3-4,9-10,12,15-16H,5-8,11H2,1-2H3,(H,24,28)(H,23,25,26)
InChIKeyHLFLZJBBFSGPAM-UHFFFAOYSA-N
XLogP3.42
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 23026609
3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026777
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027394
1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027871
1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(1-phenylethyl)urea
CID 154483881
2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027732
2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide
CID 23027493
2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23027623
2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide
CID 175245193
[5-chloro-6-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 10252084
2-(2-chloro-4-fluorophenyl)-N-[4-(4-pyrimidin-4-ylpyrazol-1-yl)cyclohexyl]acetamide
CID 175645939
2-(2-chloro-4-fluorophenyl)-N-[1-(diethylaminomethyl)cyclopropyl]acetamide
CID 122570747

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide (CID 23026769) is 2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide is CN(C)c1ccnc(NC2CCC(NC(=O)Cc3ccc(F)cc3Cl)CC2)n1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is HLFLZJBBFSGPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O/c1-27(2)18-9-10-23-20(26-18)25-16-7-5-15(6-8-16)24-19(28)11-13-3-4-14(22)12-17(13)21/h3-4,9-10,12,15-16H,5-8,11H2,1-2H3,(H,24,28)(H,23,25,26).
What are the key properties of 2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide?
2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 405.91 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 23026769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).