ethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile

C46H39F3N4O5 — CID 174494268

IUPACethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile
SMILESCCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)C(CC(=O)N1CCOCC1)C3c1ccc(C#N)cc1
InChIInChI=1S/C39H31F3N2O3.C7H8N2O2/c1-23-19-32-30(29-8-3-2-7-28(23)29)13-14-31-36(26-5-4-6-27(20-26)39(40,41)42)38(46)33(21-34(45)44-15-17-47-18-16-44)35(37(31)32)25-11-9-24(22-43)10-12-25;1-2-11-7(10)6-3-8-5-9-4-6/h2-14,19-20,33,35-36H,15-18,21H2,1H3;3-5H,2H2,1H3
InChIKeyVTOUYRZOBWEFKF-UHFFFAOYSA-N
MW784.84 g/mol
LogP8.56
Rot. Bonds6

About ethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile

ethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile (PubChem CID 174494268) has the molecular formula C46H39F3N4O5 and a molecular weight of 784.84 g/mol. Its IUPAC name is ethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile.

Molecular Properties

Compound Nameethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile
PubChem CID174494268
Molecular FormulaC46H39F3N4O5
Molecular Weight784.84 g/mol
Exact Mass784.29
IUPAC Nameethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile
SMILESCCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)C(CC(=O)N1CCOCC1)C3c1ccc(C#N)cc1
InChIInChI=1S/C39H31F3N2O3.C7H8N2O2/c1-23-19-32-30(29-8-3-2-7-28(23)29)13-14-31-36(26-5-4-6-27(20-26)39(40,41)42)38(46)33(21-34(45)44-15-17-47-18-16-44)35(37(31)32)25-11-9-24(22-43)10-12-25;1-2-11-7(10)6-3-8-5-9-4-6/h2-14,19-20,33,35-36H,15-18,21H2,1H3;3-5H,2H2,1H3
InChIKeyVTOUYRZOBWEFKF-UHFFFAOYSA-N
XLogP8.56
TPSA122.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.84
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
The IUPAC name of ethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile (CID 174494268) is ethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile.
What is the SMILES notation for ethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
The canonical SMILES for ethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile is CCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)C(CC(=O)N1CCOCC1)C3c1ccc(C#N)cc1.
What is the InChIKey of ethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
The InChIKey is VTOUYRZOBWEFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F3N2O3.C7H8N2O2/c1-23-19-32-30(29-8-3-2-7-28(23)29)13-14-31-36(26-5-4-6-27(20-26)39(40,41)42)38(46)33(21-34(45)44-15-17-47-18-16-44)35(37(31)32)25-11-9-24(22-43)10-12-25;1-2-11-7(10)6-3-8-5-9-4-6/h2-14,19-20,33,35-36H,15-18,21H2,1H3;3-5H,2H2,1H3.
What are the key properties of ethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile?
ethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile has a molecular weight of 784.84 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pyrimidine-5-carboxylate;4-[6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile is sourced from PubChem (CID 174494268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).