2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide

C21H26BrN5O2S — CID 174488794

IUPAC2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide
SMILESCc1cnc(NC2CCC(NC(=O)C(=S=O)c3cccc(Br)c3)CC2)nc1N(C)C
InChIInChI=1S/C21H26BrN5O2S/c1-13-12-23-21(26-19(13)27(2)3)25-17-9-7-16(8-10-17)24-20(28)18(30-29)14-5-4-6-15(22)11-14/h4-6,11-12,16-17H,7-10H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyMKQOBMWYDHTLHL-UHFFFAOYSA-N
MW492.44 g/mol
LogP2.89
Rot. Bonds6

About 2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide

2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide (PubChem CID 174488794) has the molecular formula C21H26BrN5O2S and a molecular weight of 492.44 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide
PubChem CID174488794
Molecular FormulaC21H26BrN5O2S
Molecular Weight492.44 g/mol
Exact Mass491.10
IUPAC Name2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide
SMILESCc1cnc(NC2CCC(NC(=O)C(=S=O)c3cccc(Br)c3)CC2)nc1N(C)C
InChIInChI=1S/C21H26BrN5O2S/c1-13-12-23-21(26-19(13)27(2)3)25-17-9-7-16(8-10-17)24-20(28)18(30-29)14-5-4-6-15(22)11-14/h4-6,11-12,16-17H,7-10H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyMKQOBMWYDHTLHL-UHFFFAOYSA-N
XLogP2.89
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23027283
1-(3-chlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23026586
2-(4-chlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23027623
1-(3,5-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027298
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
2-(3,4-difluoro-N-methylanilino)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23026600
2-(2-bromophenoxy)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
CID 23026734
3-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]benzamide
CID 157018298
1-[1-(4-chlorophenyl)cyclopropyl]-3-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-1-methylurea
CID 23027849
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]acetamide;2,2,2-trifluoroacetic acid
CID 87996432
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
N-(3,4-dichlorophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide
CID 142677827

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide?
The IUPAC name of 2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide (CID 174488794) is 2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide?
The canonical SMILES for 2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide is Cc1cnc(NC2CCC(NC(=O)C(=S=O)c3cccc(Br)c3)CC2)nc1N(C)C.
What is the InChIKey of 2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide?
The InChIKey is MKQOBMWYDHTLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2S/c1-13-12-23-21(26-19(13)27(2)3)25-17-9-7-16(8-10-17)24-20(28)18(30-29)14-5-4-6-15(22)11-14/h4-6,11-12,16-17H,7-10H2,1-3H3,(H,24,28)(H,23,25,26).
What are the key properties of 2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide?
2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide has a molecular weight of 492.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[4-[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]cyclohexyl]-2-sulfinylacetamide is sourced from PubChem (CID 174488794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).