4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine

C21H28F3N5 — CID 87995759

IUPAC4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine
SMILESCc1cnc(NC2CCC(NCc3cccc(C(F)(F)F)c3)CC2)nc1N(C)C
InChIInChI=1S/C21H28F3N5/c1-14-12-26-20(28-19(14)29(2)3)27-18-9-7-17(8-10-18)25-13-15-5-4-6-16(11-15)21(22,23)24/h4-6,11-12,17-18,25H,7-10,13H2,1-3H3,(H,26,27,28)
InChIKeySKYAFJMHWLPIEO-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.38
Rot. Bonds6

About 4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine

4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine (PubChem CID 87995759) has the molecular formula C21H28F3N5 and a molecular weight of 407.48 g/mol. Its IUPAC name is 4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine
PubChem CID87995759
Molecular FormulaC21H28F3N5
Molecular Weight407.48 g/mol
Exact Mass407.23
IUPAC Name4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine
SMILESCc1cnc(NC2CCC(NCc3cccc(C(F)(F)F)c3)CC2)nc1N(C)C
InChIInChI=1S/C21H28F3N5/c1-14-12-26-20(28-19(14)29(2)3)27-18-9-7-17(8-10-18)25-13-15-5-4-6-16(11-15)21(22,23)24/h4-6,11-12,17-18,25H,7-10,13H2,1-3H3,(H,26,27,28)
InChIKeySKYAFJMHWLPIEO-UHFFFAOYSA-N
XLogP4.38
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-Pyrimidinamine, N-(1R,2R,4S)-bicyclo(2.2.1)hept-2-yl-2-methyl-5-(4-(trifluoromethyl)phenyl)-
CID 56940925
5-((3-(Trifluoromethyl)phenyl)methyl)-2,4-pyrimidinediamine
CID 579834
5-fluoro-N,N'-bis(3-methylphenyl)pyrimidine-2,4-diamine
CID 802952
N*2*-Phenethyl-N*4*-((S)-1-phenyl-ethyl)-pyrimidine-2,4-diamine
CID 44393180
5-fluoro-N-[[4-[[(5-fluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]pyrimidin-2-amine
CID 49857096
US9205085, Msx-193
CID 49857681
2-[4-[(3-Methylphenyl)methyl]piperazin-1-yl]pyrimidine
CID 750803
Pyrimidine, 2-((1-benzyl-4-piperidyl)amino)-
CID 3059129
6-((3S,4S)-3-Amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl)-N,N-diethylpyrimidin-4-amine
CID 23647113
4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine
CID 112885084
2-N-[2-(4-fluorophenyl)ethyl]-4-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
CID 44393092
5-fluoro-N-[[4-[[(5-fluoro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]methyl]-2-methoxypyrimidin-4-amine
CID 49857684

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine (CID 87995759) is 4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine is Cc1cnc(NC2CCC(NCc3cccc(C(F)(F)F)c3)CC2)nc1N(C)C.
What is the InChIKey of 4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine?
The InChIKey is SKYAFJMHWLPIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5/c1-14-12-26-20(28-19(14)29(2)3)27-18-9-7-17(8-10-18)25-13-15-5-4-6-16(11-15)21(22,23)24/h4-6,11-12,17-18,25H,7-10,13H2,1-3H3,(H,26,27,28).
What are the key properties of 4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine?
4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine has a molecular weight of 407.48 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N,5-trimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 87995759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).