2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate

C41H55N15O6 — CID 136591335

IUPAC2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C/c1ccc(Nc2nc(NCCCCNC(=O)Nc3nc(C)cc(=O)[nH]3)nc(NCCCCNC(=O)Nc3nc(C)cc(=O)[nH]3)n2)cc1
InChIInChI=1S/C41H55N15O6/c1-5-7-12-28(6-2)25-62-34(59)30(24-42)23-29-13-15-31(16-14-29)49-39-53-35(43-17-8-10-19-45-40(60)55-37-47-26(3)21-32(57)50-37)52-36(54-39)44-18-9-11-20-46-41(61)56-38-48-27(4)22-33(58)51-38/h13-16,21-23,28H,5-12,17-20,25H2,1-4H3,(H3,43,44,49,52,53,54)(H3,45,47,50,55,57,60)(H3,46,48,51,56,58,61)/b30-23+
InChIKeyMCTNQIMVHHUHJV-JJKYIXSRSA-N
MW853.99 g/mol
LogP5.09
Rot. Bonds24

About 2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate

2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate (PubChem CID 136591335) has the molecular formula C41H55N15O6 and a molecular weight of 853.99 g/mol. Its IUPAC name is 2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate
PubChem CID136591335
Molecular FormulaC41H55N15O6
Molecular Weight853.99 g/mol
Exact Mass853.45
IUPAC Name2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C/c1ccc(Nc2nc(NCCCCNC(=O)Nc3nc(C)cc(=O)[nH]3)nc(NCCCCNC(=O)Nc3nc(C)cc(=O)[nH]3)n2)cc1
InChIInChI=1S/C41H55N15O6/c1-5-7-12-28(6-2)25-62-34(59)30(24-42)23-29-13-15-31(16-14-29)49-39-53-35(43-17-8-10-19-45-40(60)55-37-47-26(3)21-32(57)50-37)52-36(54-39)44-18-9-11-20-46-41(61)56-38-48-27(4)22-33(58)51-38/h13-16,21-23,28H,5-12,17-20,25H2,1-4H3,(H3,43,44,49,52,53,54)(H3,45,47,50,55,57,60)(H3,46,48,51,56,58,61)/b30-23+
InChIKeyMCTNQIMVHHUHJV-JJKYIXSRSA-N
XLogP5.09
TPSA298.61 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500853.99
LogP ≤ 55.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate with MolForge

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Related Compounds

2-ethylbutyl 2-cyano-3-[4-[6-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexylcarbamoylamino]phenyl]prop-2-enoate
CID 137095070
2-ethylhexyl 4-[[4,6-bis[4-[(E)-2-(tert-butylcarbamoyl)-3-ethoxy-3-oxoprop-1-enyl]anilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 58607396
2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
CID 54208122
1-[15-methyl-12-(3-methylbutyl)-4-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-8-[7-methyl-4-(3-methylbutyl)octyl]hexadecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 136742141
2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate
CID 58931973
(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylazanide;2-octyldodecoxycarbonylazanide;yttrium
CID 140719278
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-methyl-1,3,5-triazin-2-yl]amino]benzoate
CID 23386483
2-ethylhexyl 4-[[4-[4-(2-ethylhexoxycarbonyl)anilino]-6-[[(E)-prop-1-enyl]amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 163772746
[6-ethyl-10-[[9-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-8-oxononyl]carbamoyloxy]decyl] 8-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanoate
CID 157425233
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium
CID 148507790
1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136636053

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate (CID 136591335) is 2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate is CCCCC(CC)COC(=O)/C(C#N)=C/c1ccc(Nc2nc(NCCCCNC(=O)Nc3nc(C)cc(=O)[nH]3)nc(NCCCCNC(=O)Nc3nc(C)cc(=O)[nH]3)n2)cc1.
What is the InChIKey of 2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate?
The InChIKey is MCTNQIMVHHUHJV-JJKYIXSRSA-N. The full InChI is InChI=1S/C41H55N15O6/c1-5-7-12-28(6-2)25-62-34(59)30(24-42)23-29-13-15-31(16-14-29)49-39-53-35(43-17-8-10-19-45-40(60)55-37-47-26(3)21-32(57)50-37)52-36(54-39)44-18-9-11-20-46-41(61)56-38-48-27(4)22-33(58)51-38/h13-16,21-23,28H,5-12,17-20,25H2,1-4H3,(H3,43,44,49,52,53,54)(H3,45,47,50,55,57,60)(H3,46,48,51,56,58,61)/b30-23+.
What are the key properties of 2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate?
2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate has a molecular weight of 853.99 g/mol, XLogP of 5.09, 24 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-3-[4-[[4,6-bis[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-1,3,5-triazin-2-yl]amino]phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 136591335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).