ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C25H24F6N4O3S — CID 3564916

About ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3564916) has the molecular formula C25H24F6N4O3S and a molecular weight of 574.55 g/mol. Its IUPAC name is ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 3564916
• Molecular Formula: C25H24F6N4O3S
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.15
• IUPAC Name: ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C25H24F6N4O3S/c1-4-35-13(3)19(21(36)38-5-2)20(34-23(35)39)14-6-8-17(9-7-14)32-22(37)33-18-11-15(24(26,27)28)10-16(12-18)25(29,30)31/h6-12,20H,4-5H2,1-3H3,(H,34,39)(H2,32,33,37)
• InChIKey: WITVQQXKWIADED-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 3564916) is ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(CC)C(=S)NC1c1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.

What is the InChIKey of ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is WITVQQXKWIADED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N4O3S/c1-4-35-13(3)19(21(36)38-5-2)20(34-23(35)39)14-6-8-17(9-7-14)32-22(37)33-18-11-15(24(26,27)28)10-16(12-18)25(29,30)31/h6-12,20H,4-5H2,1-3H3,(H,34,39)(H2,32,33,37).

What are the key properties of ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?

ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 574.55 g/mol, XLogP of 6.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3564916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).