ethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate

C44H37F3N4O3 — CID 174494207

IUPACethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(-c2c(CN(CC)CC)c3ccccc3c3ccc4c(c23)C(c2ccc(C#N)cc2)CC(=O)C4c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C44H37F3N4O3/c1-4-51(5-2)25-35-31-13-8-7-12-30(31)32-18-19-33-38(28-10-9-11-29(22-28)44(45,46)47)37(52)23-34(27-16-14-26(24-48)15-17-27)39(33)41(32)40(35)36-20-21-49-42(50-36)43(53)54-6-3/h7-22,34,38H,4-6,23,25H2,1-3H3
InChIKeyGTEGFGQQLWFNHR-UHFFFAOYSA-N
MW726.80 g/mol
LogP9.60
Rot. Bonds9

About ethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate

ethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate (PubChem CID 174494207) has the molecular formula C44H37F3N4O3 and a molecular weight of 726.80 g/mol. Its IUPAC name is ethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate
PubChem CID174494207
Molecular FormulaC44H37F3N4O3
Molecular Weight726.80 g/mol
Exact Mass726.28
IUPAC Nameethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nccc(-c2c(CN(CC)CC)c3ccccc3c3ccc4c(c23)C(c2ccc(C#N)cc2)CC(=O)C4c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C44H37F3N4O3/c1-4-51(5-2)25-35-31-13-8-7-12-30(31)32-18-19-33-38(28-10-9-11-29(22-28)44(45,46)47)37(52)23-34(27-16-14-26(24-48)15-17-27)39(33)41(32)40(35)36-20-21-49-42(50-36)43(53)54-6-3/h7-22,34,38H,4-6,23,25H2,1-3H3
InChIKeyGTEGFGQQLWFNHR-UHFFFAOYSA-N
XLogP9.60
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.80
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate (CID 174494207) is ethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate is CCOC(=O)c1nccc(-c2c(CN(CC)CC)c3ccccc3c3ccc4c(c23)C(c2ccc(C#N)cc2)CC(=O)C4c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of ethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate?
The InChIKey is GTEGFGQQLWFNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F3N4O3/c1-4-51(5-2)25-35-31-13-8-7-12-30(31)32-18-19-33-38(28-10-9-11-29(22-28)44(45,46)47)37(52)23-34(27-16-14-26(24-48)15-17-27)39(33)41(32)40(35)36-20-21-49-42(50-36)43(53)54-6-3/h7-22,34,38H,4-6,23,25H2,1-3H3.
What are the key properties of ethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate?
ethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate has a molecular weight of 726.80 g/mol, XLogP of 9.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-cyanophenyl)-6-(diethylaminomethyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 174494207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).