ethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C42H60F3N5O2S2 — CID 143437696

IUPACethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(SCCCCCNCCCCCCCCCCNCCCCCS)=NC1c1ccc(C#N)cc1
InChIInChI=1S/C42H60F3N5O2S2/c1-3-52-40(51)38-33(2)50(37-20-18-19-36(31-37)42(43,44)45)41(49-39(38)35-23-21-34(32-46)22-24-35)54-30-17-11-15-28-48-26-13-9-7-5-4-6-8-12-25-47-27-14-10-16-29-53/h18-24,31,39,47-48,53H,3-17,25-30H2,1-2H3
InChIKeyOOSFZLVOYIJBCE-UHFFFAOYSA-N
MW788.10 g/mol
LogP10.64
Rot. Bonds26

About ethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

ethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 143437696) has the molecular formula C42H60F3N5O2S2 and a molecular weight of 788.10 g/mol. Its IUPAC name is ethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
PubChem CID143437696
Molecular FormulaC42H60F3N5O2S2
Molecular Weight788.10 g/mol
Exact Mass787.41
IUPAC Nameethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(SCCCCCNCCCCCCCCCCNCCCCCS)=NC1c1ccc(C#N)cc1
InChIInChI=1S/C42H60F3N5O2S2/c1-3-52-40(51)38-33(2)50(37-20-18-19-36(31-37)42(43,44)45)41(49-39(38)35-23-21-34(32-46)22-24-35)54-30-17-11-15-28-48-26-13-9-7-5-4-6-8-12-25-47-27-14-10-16-29-53/h18-24,31,39,47-48,53H,3-17,25-30H2,1-2H3
InChIKeyOOSFZLVOYIJBCE-UHFFFAOYSA-N
XLogP10.64
TPSA89.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.10
LogP ≤ 510.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 66628216
3-hydroxypropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 129205009
3-hydroxypropyl 5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 129205010
ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 21110161
benzyl 4-(4-cyanophenyl)-2-[2-(methoxymethyl)hydrazinyl]-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 123865103
5-O-ethyl 3-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922405
3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922517
ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 91188135
5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922512
ethyl 4-(4-cyanophenyl)-2-imino-6-methyl-3-(propylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 90739320
methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 71293440
ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 143271554

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 143437696) is ethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(SCCCCCNCCCCCCCCCCNCCCCCS)=NC1c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is OOSFZLVOYIJBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60F3N5O2S2/c1-3-52-40(51)38-33(2)50(37-20-18-19-36(31-37)42(43,44)45)41(49-39(38)35-23-21-34(32-46)22-24-35)54-30-17-11-15-28-48-26-13-9-7-5-4-6-8-12-25-47-27-14-10-16-29-53/h18-24,31,39,47-48,53H,3-17,25-30H2,1-2H3.
What are the key properties of ethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
ethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 788.10 g/mol, XLogP of 10.64, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyanophenyl)-6-methyl-2-[5-[10-(5-sulfanylpentylamino)decylamino]pentylsulfanyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 143437696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).