4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine

C21H28F3N5O — CID 68979442

IUPAC4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine
SMILESCc1nc(NC2CCC(NCc3cccc(OC(F)(F)F)c3)CC2)cc(N(C)C)n1
InChIInChI=1S/C21H28F3N5O/c1-14-26-19(12-20(27-14)29(2)3)28-17-9-7-16(8-10-17)25-13-15-5-4-6-18(11-15)30-21(22,23)24/h4-6,11-12,16-17,25H,7-10,13H2,1-3H3,(H,26,27,28)
InChIKeyOSXYMHVPZNDMKU-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.26
Rot. Bonds7

About 4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine

4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine (PubChem CID 68979442) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine
PubChem CID68979442
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC Name4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine
SMILESCc1nc(NC2CCC(NCc3cccc(OC(F)(F)F)c3)CC2)cc(N(C)C)n1
InChIInChI=1S/C21H28F3N5O/c1-14-26-19(12-20(27-14)29(2)3)28-17-9-7-16(8-10-17)25-13-15-5-4-6-18(11-15)30-21(22,23)24/h4-6,11-12,16-17,25H,7-10,13H2,1-3H3,(H,26,27,28)
InChIKeyOSXYMHVPZNDMKU-UHFFFAOYSA-N
XLogP4.26
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 141223964
6-N-[4-[(4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine
CID 141223810
4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine
CID 154283599
6-N-[4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine
CID 141223868
4-N,4-N,2-trimethyl-6-N-[4-(2-phenylethylamino)cyclohexyl]pyrimidine-4,6-diamine
CID 91320744
3-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclopentan-1-amine
CID 103081758
3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclobutan-1-amine
CID 103720846
6-N-[4-[2-(4-chlorophenoxy)ethylamino]cyclohexyl]-4-N,4-N,2-trimethylpyrimidine-4,6-diamine
CID 141224005
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3-ethoxybenzamide
CID 11574826
2,5-dimethyl-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-1-amine
CID 107104507
[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 68977621
N-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]cyclopropanamine
CID 175646894

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine (CID 68979442) is 4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine is Cc1nc(NC2CCC(NCc3cccc(OC(F)(F)F)c3)CC2)cc(N(C)C)n1.
What is the InChIKey of 4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine?
The InChIKey is OSXYMHVPZNDMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O/c1-14-26-19(12-20(27-14)29(2)3)28-17-9-7-16(8-10-17)25-13-15-5-4-6-18(11-15)30-21(22,23)24/h4-6,11-12,16-17,25H,7-10,13H2,1-3H3,(H,26,27,28).
What are the key properties of 4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine?
4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine has a molecular weight of 423.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 68979442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).