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

C21H28F3N5O — CID 154283599

IUPAC4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine
SMILESCN(C)c1cc(N(C)C2CCC(NCc3cccc(OC(F)(F)F)c3)CC2)ncn1
InChIInChI=1S/C21H28F3N5O/c1-28(2)19-12-20(27-14-26-19)29(3)17-9-7-16(8-10-17)25-13-15-5-4-6-18(11-15)30-21(22,23)24/h4-6,11-12,14,16-17,25H,7-10,13H2,1-3H3
InChIKeyVOYLXBPWALKCCA-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.98
Rot. Bonds7

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

4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine (PubChem CID 154283599) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is 4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine
PubChem CID154283599
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC Name4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine
SMILESCN(C)c1cc(N(C)C2CCC(NCc3cccc(OC(F)(F)F)c3)CC2)ncn1
InChIInChI=1S/C21H28F3N5O/c1-28(2)19-12-20(27-14-26-19)29(3)17-9-7-16(8-10-17)25-13-15-5-4-6-18(11-15)30-21(22,23)24/h4-6,11-12,14,16-17,25H,7-10,13H2,1-3H3
InChIKeyVOYLXBPWALKCCA-UHFFFAOYSA-N
XLogP3.98
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N,4-N,2-trimethyl-6-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine
CID 68979442
3-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclobutan-1-amine
CID 103720846
3-methoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclopentan-1-amine
CID 103081758
N-[[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]cyclopropanamine
CID 175646894
3-[3-[(cyclopropylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900614
2-cyclopropyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propan-2-amine
CID 103700140
N-[[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 61493252
1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine
CID 160855433
N-[[3-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 61484058
1-[3-[(cyclopropylamino)methyl]phenoxy]-2,3-dimethylbutan-2-ol
CID 114491649
2-N,4-N,4-N-trimethyl-2-N-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 172892048
N-[(3-but-3-en-2-yloxyphenyl)methyl]cyclopropanamine
CID 62388606

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine (CID 154283599) is 4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine is CN(C)c1cc(N(C)C2CCC(NCc3cccc(OC(F)(F)F)c3)CC2)ncn1.
What is the InChIKey of 4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine?
The InChIKey is VOYLXBPWALKCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O/c1-28(2)19-12-20(27-14-26-19)29(3)17-9-7-16(8-10-17)25-13-15-5-4-6-18(11-15)30-21(22,23)24/h4-6,11-12,14,16-17,25H,7-10,13H2,1-3H3.
What are the key properties of 4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine?
4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine has a molecular weight of 423.48 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N,6-N-trimethyl-4-N-[4-[[3-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 154283599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).