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

C42H33F3N4O3 — CID 174494165

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

2-(dimethylamino)ethyl 4-[4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate (PubChem CID 174494165) has the molecular formula C42H33F3N4O3 and a molecular weight of 698.75 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 4-[4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate
• PubChem CID: 174494165
• Molecular Formula: C42H33F3N4O3
• Molecular Weight: 698.75 g/mol
• Exact Mass: 698.25
• IUPAC Name: 2-(dimethylamino)ethyl 4-[4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate
• SMILES: Cc1c(-c2ccnc(C(=O)OCCN(C)C)n2)c2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1
• InChI: InChI=1S/C42H33F3N4O3/c1-24-29-9-4-5-10-30(29)31-15-16-32-37(27-7-6-8-28(21-27)42(43,44)45)35(50)22-33(26-13-11-25(23-46)12-14-26)38(32)39(31)36(24)34-17-18-47-40(48-34)41(51)52-20-19-49(2)3/h4-18,21,33,37H,19-20,22H2,1-3H3
• InChIKey: MJSDSOODZJZCGM-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 96.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.75
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate?

The IUPAC name of 2-(dimethylamino)ethyl 4-[4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate (CID 174494165) is 2-(dimethylamino)ethyl 4-[4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate.

What is the SMILES notation for 2-(dimethylamino)ethyl 4-[4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate?

The canonical SMILES for 2-(dimethylamino)ethyl 4-[4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate is Cc1c(-c2ccnc(C(=O)OCCN(C)C)n2)c2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(C#N)cc1.

What is the InChIKey of 2-(dimethylamino)ethyl 4-[4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate?

The InChIKey is MJSDSOODZJZCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33F3N4O3/c1-24-29-9-4-5-10-30(29)31-15-16-32-37(27-7-6-8-28(21-27)42(43,44)45)35(50)22-33(26-13-11-25(23-46)12-14-26)38(32)39(31)36(24)34-17-18-47-40(48-34)41(51)52-20-19-49(2)3/h4-18,21,33,37H,19-20,22H2,1-3H3.

What are the key properties of 2-(dimethylamino)ethyl 4-[4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate?

2-(dimethylamino)ethyl 4-[4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate has a molecular weight of 698.75 g/mol, XLogP of 8.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 4-[4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-5-yl]pyrimidine-2-carboxylate is sourced from PubChem (CID 174494165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).