1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

C22H22F3N5O4S — CID 156589838

About 1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 156589838) has the molecular formula C22H22F3N5O4S and a molecular weight of 509.51 g/mol. Its IUPAC name is 1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
• PubChem CID: 156589838
• Molecular Formula: C22H22F3N5O4S
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
• SMILES: CN1C(=O)C2C(SCc3cccc(C(F)(F)F)c3)NC(c3ccc([N+](=O)[O-])cc3)NC2N(C)C1=O
• InChI: InChI=1S/C22H22F3N5O4S/c1-28-18-16(20(31)29(2)21(28)32)19(35-11-12-4-3-5-14(10-12)22(23,24)25)27-17(26-18)13-6-8-15(9-7-13)30(33)34/h3-10,16-19,26-27H,11H2,1-2H3
• InChIKey: DYUQPJBQKXVBKX-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 107.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?

The IUPAC name of 1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (CID 156589838) is 1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?

The canonical SMILES for 1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is CN1C(=O)C2C(SCc3cccc(C(F)(F)F)c3)NC(c3ccc([N+](=O)[O-])cc3)NC2N(C)C1=O.

What is the InChIKey of 1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?

The InChIKey is DYUQPJBQKXVBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4S/c1-28-18-16(20(31)29(2)21(28)32)19(35-11-12-4-3-5-14(10-12)22(23,24)25)27-17(26-18)13-6-8-15(9-7-13)30(33)34/h3-10,16-19,26-27H,11H2,1-2H3.

What are the key properties of 1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?

1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 509.51 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 156589838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).