4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine

C21H28F3N5O — CID 23027274

IUPAC4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine
SMILESCN(C)c1ccnc(NC2CCC(CNCc3ccccc3OC(F)(F)F)CC2)n1
InChIInChI=1S/C21H28F3N5O/c1-29(2)19-11-12-26-20(28-19)27-17-9-7-15(8-10-17)13-25-14-16-5-3-4-6-18(16)30-21(22,23)24/h3-6,11-12,15,17,25H,7-10,13-14H2,1-2H3,(H,26,27,28)
InChIKeyWPIBUJJPVQYZIS-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.20
Rot. Bonds8

About 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine

4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine (PubChem CID 23027274) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine
PubChem CID23027274
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC Name4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine
SMILESCN(C)c1ccnc(NC2CCC(CNCc3ccccc3OC(F)(F)F)CC2)n1
InChIInChI=1S/C21H28F3N5O/c1-29(2)19-11-12-26-20(28-19)27-17-9-7-15(8-10-17)13-25-14-16-5-3-4-6-18(16)30-21(22,23)24/h3-6,11-12,15,17,25H,7-10,13-14H2,1-2H3,(H,26,27,28)
InChIKeyWPIBUJJPVQYZIS-UHFFFAOYSA-N
XLogP4.20
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine (CID 23027274) is 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine is CN(C)c1ccnc(NC2CCC(CNCc3ccccc3OC(F)(F)F)CC2)n1.
What is the InChIKey of 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine?
The InChIKey is WPIBUJJPVQYZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O/c1-29(2)19-11-12-26-20(28-19)27-17-9-7-15(8-10-17)13-25-14-16-5-3-4-6-18(16)30-21(22,23)24/h3-6,11-12,15,17,25H,7-10,13-14H2,1-2H3,(H,26,27,28).
What are the key properties of 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine?
4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine has a molecular weight of 423.48 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-N-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 23027274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).