2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide

C21H28ClN5O — CID 23027623

IUPAC2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCc1cnc(NC2CCC(NC(=O)Cc3ccc(Cl)cc3)CC2)nc1N(C)C
InChIInChI=1S/C21H28ClN5O/c1-14-13-23-21(26-20(14)27(2)3)25-18-10-8-17(9-11-18)24-19(28)12-15-4-6-16(22)7-5-15/h4-7,13,17-18H,8-12H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyUMKNAMIMYBFUPL-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.59
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide

2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 23027623) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
PubChem CID23027623
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCc1cnc(NC2CCC(NC(=O)Cc3ccc(Cl)cc3)CC2)nc1N(C)C
InChIInChI=1S/C21H28ClN5O/c1-14-13-23-21(26-20(14)27(2)3)25-18-10-8-17(9-11-18)24-19(28)12-15-4-6-16(22)7-5-15/h4-7,13,17-18H,8-12H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyUMKNAMIMYBFUPL-UHFFFAOYSA-N
XLogP3.59
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23027849
2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23026600
1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027298
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
CID 87996432
1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23026586
N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide
CID 87995828
N-(3,4-dichlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide
CID 142677827
2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 174488816
2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide
CID 174488794
3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 23026897
bis(2,2,2-trifluoroacetic acid);4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine
CID 87995758
2-(2-bromophenoxy)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
CID 23026734

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide (CID 23027623) is 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide is Cc1cnc(NC2CCC(NC(=O)Cc3ccc(Cl)cc3)CC2)nc1N(C)C.
What is the InChIKey of 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is UMKNAMIMYBFUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-14-13-23-21(26-20(14)27(2)3)25-18-10-8-17(9-11-18)24-19(28)12-15-4-6-16(22)7-5-15/h4-7,13,17-18H,8-12H2,1-3H3,(H,24,28)(H,23,25,26).
What are the key properties of 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide?
2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 401.94 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 23027623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).