2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium

C49H54F6N11O8+ — CID 89068491

IUPAC2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)NCC[N+](C)(C)CNC(=O)CN2C(=O)N(c3cccc(C(F)(F)F)c3)C(C)=C(C(=O)OCC)C2c2ccc(N)nc2)C1c1ccc(N)nc1
InChIInChI=1S/C49H53F6N11O8/c1-7-73-44(69)40-28(3)64(34-13-9-11-32(21-34)48(50,51)52)46(71)62(42(40)30-15-17-36(56)59-23-30)25-38(67)58-19-20-66(5,6)27-61-39(68)26-63-43(31-16-18-37(57)60-24-31)41(45(70)74-8-2)29(4)65(47(63)72)35-14-10-12-33(22-35)49(53,54)55/h9-18,21-24,42-43H,7-8,19-20,25-27H2,1-6H3,(H5-,56,57,58,59,60,61,67,68)/p+1
InChIKeyKJXPWXRAQLNKIC-UHFFFAOYSA-O
MW1039.03 g/mol
LogP6.29
Rot. Bonds17

About 2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium

2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium (PubChem CID 89068491) has the molecular formula C49H54F6N11O8+ and a molecular weight of 1039.03 g/mol. Its IUPAC name is 2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium.

Molecular Properties

Compound Name2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium
PubChem CID89068491
Molecular FormulaC49H54F6N11O8+
Molecular Weight1039.03 g/mol
Exact Mass1038.41
IUPAC Name2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)NCC[N+](C)(C)CNC(=O)CN2C(=O)N(c3cccc(C(F)(F)F)c3)C(C)=C(C(=O)OCC)C2c2ccc(N)nc2)C1c1ccc(N)nc1
InChIInChI=1S/C49H53F6N11O8/c1-7-73-44(69)40-28(3)64(34-13-9-11-32(21-34)48(50,51)52)46(71)62(42(40)30-15-17-36(56)59-23-30)25-38(67)58-19-20-66(5,6)27-61-39(68)26-63-43(31-16-18-37(57)60-24-31)41(45(70)74-8-2)29(4)65(47(63)72)35-14-10-12-33(22-35)49(53,54)55/h9-18,21-24,42-43H,7-8,19-20,25-27H2,1-6H3,(H5-,56,57,58,59,60,61,67,68)/p+1
InChIKeyKJXPWXRAQLNKIC-UHFFFAOYSA-O
XLogP6.29
TPSA235.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.03
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium?
The IUPAC name of 2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium (CID 89068491) is 2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium.
What is the SMILES notation for 2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium?
The canonical SMILES for 2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)NCC[N+](C)(C)CNC(=O)CN2C(=O)N(c3cccc(C(F)(F)F)c3)C(C)=C(C(=O)OCC)C2c2ccc(N)nc2)C1c1ccc(N)nc1.
What is the InChIKey of 2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium?
The InChIKey is KJXPWXRAQLNKIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H53F6N11O8/c1-7-73-44(69)40-28(3)64(34-13-9-11-32(21-34)48(50,51)52)46(71)62(42(40)30-15-17-36(56)59-23-30)25-38(67)58-19-20-66(5,6)27-61-39(68)26-63-43(31-16-18-37(57)60-24-31)41(45(70)74-8-2)29(4)65(47(63)72)35-14-10-12-33(22-35)49(53,54)55/h9-18,21-24,42-43H,7-8,19-20,25-27H2,1-6H3,(H5-,56,57,58,59,60,61,67,68)/p+1.
What are the key properties of 2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium?
2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium has a molecular weight of 1039.03 g/mol, XLogP of 6.29, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]ethyl-[[[2-[4-(6-amino-3-pyridinyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]amino]methyl]-dimethylazanium is sourced from PubChem (CID 89068491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).