bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea)

C86H108F12N20O12 — CID 157177085

IUPACbis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea)
SMILESCOCCNc1cc(OC2CCC(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)CC2)ncn1.COCCNc1cc(OC2CCC(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)CC2)ncn1.Cc1ccc(NC(=O)NC2CCC(Oc3cc(NCCO)ncn3)CC2)cc1C(F)(F)F.Cc1ccc(NC(=O)NC2CCC(Oc3cc(NCCO)ncn3)CC2)cc1C(F)(F)F
InChIInChI=1S/2C22H28F3N5O3.2C21H26F3N5O3/c2*1-14-3-4-16(11-18(14)22(23,24)25)30-21(31)29-15-5-7-17(8-6-15)33-20-12-19(27-13-28-20)26-9-10-32-2;2*1-13-2-3-15(10-17(13)21(22,23)24)29-20(31)28-14-4-6-16(7-5-14)32-19-11-18(25-8-9-30)26-12-27-19/h2*3-4,11-13,15,17H,5-10H2,1-2H3,(H,26,27,28)(H2,29,30,31);2*2-3,10-12,14,16,30H,4-9H2,1H3,(H,25,26,27)(H2,28,29,31)
InChIKeyAODDFXVENVVTFZ-UHFFFAOYSA-N
MW1841.91 g/mol
LogP16.19
Rot. Bonds30

About bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea)

bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea) (PubChem CID 157177085) has the molecular formula C86H108F12N20O12 and a molecular weight of 1841.91 g/mol. Its IUPAC name is bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea).

Molecular Properties

Compound Namebis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea)
PubChem CID157177085
Molecular FormulaC86H108F12N20O12
Molecular Weight1841.91 g/mol
Exact Mass1840.83
IUPAC Namebis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea)
SMILESCOCCNc1cc(OC2CCC(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)CC2)ncn1.COCCNc1cc(OC2CCC(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)CC2)ncn1.Cc1ccc(NC(=O)NC2CCC(Oc3cc(NCCO)ncn3)CC2)cc1C(F)(F)F.Cc1ccc(NC(=O)NC2CCC(Oc3cc(NCCO)ncn3)CC2)cc1C(F)(F)F
InChIInChI=1S/2C22H28F3N5O3.2C21H26F3N5O3/c2*1-14-3-4-16(11-18(14)22(23,24)25)30-21(31)29-15-5-7-17(8-6-15)33-20-12-19(27-13-28-20)26-9-10-32-2;2*1-13-2-3-15(10-17(13)21(22,23)24)29-20(31)28-14-4-6-16(7-5-14)32-19-11-18(25-8-9-30)26-12-27-19/h2*3-4,11-13,15,17H,5-10H2,1-2H3,(H,26,27,28)(H2,29,30,31);2*2-3,10-12,14,16,30H,4-9H2,1H3,(H,25,26,27)(H2,28,29,31)
InChIKeyAODDFXVENVVTFZ-UHFFFAOYSA-N
XLogP16.19
TPSA411.60 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001841.91
LogP ≤ 516.19
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea)?
The IUPAC name of bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea) (CID 157177085) is bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea).
What is the SMILES notation for bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea)?
The canonical SMILES for bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea) is COCCNc1cc(OC2CCC(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)CC2)ncn1.COCCNc1cc(OC2CCC(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)CC2)ncn1.Cc1ccc(NC(=O)NC2CCC(Oc3cc(NCCO)ncn3)CC2)cc1C(F)(F)F.Cc1ccc(NC(=O)NC2CCC(Oc3cc(NCCO)ncn3)CC2)cc1C(F)(F)F.
What is the InChIKey of bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea)?
The InChIKey is AODDFXVENVVTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H28F3N5O3.2C21H26F3N5O3/c2*1-14-3-4-16(11-18(14)22(23,24)25)30-21(31)29-15-5-7-17(8-6-15)33-20-12-19(27-13-28-20)26-9-10-32-2;2*1-13-2-3-15(10-17(13)21(22,23)24)29-20(31)28-14-4-6-16(7-5-14)32-19-11-18(25-8-9-30)26-12-27-19/h2*3-4,11-13,15,17H,5-10H2,1-2H3,(H,26,27,28)(H2,29,30,31);2*2-3,10-12,14,16,30H,4-9H2,1H3,(H,25,26,27)(H2,28,29,31).
What are the key properties of bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea)?
bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea) has a molecular weight of 1841.91 g/mol, XLogP of 16.19, 30 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[6-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea);bis(1-[4-[6-(2-methoxyethylamino)pyrimidin-4-yl]oxycyclohexyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea) is sourced from PubChem (CID 157177085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).