ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C62H77F6N7O6 — CID 162552725

IUPACethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CCCCCCCCN(CC)CCCCCCCCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(C)=C(C(=O)OCC)[C@H]2C2C=CC(N)=CC2C)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C62H77F6N7O6/c1-7-71(34-18-14-10-12-16-20-36-72-55(46-30-28-45(41-69)29-31-46)53(57(76)80-8-2)43(5)74(59(72)78)50-26-22-24-47(39-50)61(63,64)65)35-19-15-11-13-17-21-37-73-56(52-33-32-49(70)38-42(52)4)54(58(77)81-9-3)44(6)75(60(73)79)51-27-23-25-48(40-51)62(66,67)68/h22-33,38-40,42,52,55-56H,7-21,34-37,70H2,1-6H3/t42?,52?,55-,56-/m1/s1
InChIKeyOUBLTIPRVRWBDA-LENOXLFYSA-N
MW1130.33 g/mol
LogP14.23
Rot. Bonds27

About ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 162552725) has the molecular formula C62H77F6N7O6 and a molecular weight of 1130.33 g/mol. Its IUPAC name is ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
PubChem CID162552725
Molecular FormulaC62H77F6N7O6
Molecular Weight1130.33 g/mol
Exact Mass1129.58
IUPAC Nameethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CCCCCCCCN(CC)CCCCCCCCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(C)=C(C(=O)OCC)[C@H]2C2C=CC(N)=CC2C)[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C62H77F6N7O6/c1-7-71(34-18-14-10-12-16-20-36-72-55(46-30-28-45(41-69)29-31-46)53(57(76)80-8-2)43(5)74(59(72)78)50-26-22-24-47(39-50)61(63,64)65)35-19-15-11-13-17-21-37-73-56(52-33-32-49(70)38-42(52)4)54(58(77)81-9-3)44(6)75(60(73)79)51-27-23-25-48(40-51)62(66,67)68/h22-33,38-40,42,52,55-56H,7-21,34-37,70H2,1-6H3/t42?,52?,55-,56-/m1/s1
InChIKeyOUBLTIPRVRWBDA-LENOXLFYSA-N
XLogP14.23
TPSA152.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.33
LogP ≤ 514.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 162552725) is ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CCCCCCCCN(CC)CCCCCCCCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(C)=C(C(=O)OCC)[C@H]2C2C=CC(N)=CC2C)[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is OUBLTIPRVRWBDA-LENOXLFYSA-N. The full InChI is InChI=1S/C62H77F6N7O6/c1-7-71(34-18-14-10-12-16-20-36-72-55(46-30-28-45(41-69)29-31-46)53(57(76)80-8-2)43(5)74(59(72)78)50-26-22-24-47(39-50)61(63,64)65)35-19-15-11-13-17-21-37-73-56(52-33-32-49(70)38-42(52)4)54(58(77)81-9-3)44(6)75(60(73)79)51-27-23-25-48(40-51)62(66,67)68/h22-33,38-40,42,52,55-56H,7-21,34-37,70H2,1-6H3/t42?,52?,55-,56-/m1/s1.
What are the key properties of ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 1130.33 g/mol, XLogP of 14.23, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-amino-6-methylcyclohexa-2,4-dien-1-yl)-3-[8-[8-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]octyl-ethylamino]octyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 162552725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).