4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C42H50F6N12O2 — CID 87791813

IUPAC4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCCNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)CC1.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N)CC1
InChIInChI=1S/C22H27F3N6O.C20H23F3N6O/c1-2-27-18-9-7-15(8-10-18)12-28-20-17(11-26)14-30-21(31-20)29-13-16-5-3-4-6-19(16)32-22(23,24)25;21-20(22,23)30-17-4-2-1-3-14(17)11-27-19-28-12-15(9-24)18(29-19)26-10-13-5-7-16(25)8-6-13/h3-6,14-15,18,27H,2,7-10,12-13H2,1H3,(H2,28,29,30,31);1-4,12-13,16H,5-8,10-11,25H2,(H2,26,27,28,29)
InChIKeyBQOVBMHUFXVIFM-UHFFFAOYSA-N
MW868.93 g/mol
LogP8.23
Rot. Bonds16

About 4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 87791813) has the molecular formula C42H50F6N12O2 and a molecular weight of 868.93 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID87791813
Molecular FormulaC42H50F6N12O2
Molecular Weight868.93 g/mol
Exact Mass868.41
IUPAC Name4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCCNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)CC1.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N)CC1
InChIInChI=1S/C22H27F3N6O.C20H23F3N6O/c1-2-27-18-9-7-15(8-10-18)12-28-20-17(11-26)14-30-21(31-20)29-13-16-5-3-4-6-19(16)32-22(23,24)25;21-20(22,23)30-17-4-2-1-3-14(17)11-27-19-28-12-15(9-24)18(29-19)26-10-13-5-7-16(25)8-6-13/h3-6,14-15,18,27H,2,7-10,12-13H2,1H3,(H2,28,29,30,31);1-4,12-13,16H,5-8,10-11,25H2,(H2,26,27,28,29)
InChIKeyBQOVBMHUFXVIFM-UHFFFAOYSA-N
XLogP8.23
TPSA203.77 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500868.93
LogP ≤ 58.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 87791813) is 4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is CCNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#N)CC1.N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is BQOVBMHUFXVIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O.C20H23F3N6O/c1-2-27-18-9-7-15(8-10-18)12-28-20-17(11-26)14-30-21(31-20)29-13-16-5-3-4-6-19(16)32-22(23,24)25;21-20(22,23)30-17-4-2-1-3-14(17)11-27-19-28-12-15(9-24)18(29-19)26-10-13-5-7-16(25)8-6-13/h3-6,14-15,18,27H,2,7-10,12-13H2,1H3,(H2,28,29,30,31);1-4,12-13,16H,5-8,10-11,25H2,(H2,26,27,28,29).
What are the key properties of 4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 868.93 g/mol, XLogP of 8.23, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 87791813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).