1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid

C25H21F3N4O3S — CID 174628296

About 1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid

1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid (PubChem CID 174628296) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid.

Molecular Properties

• Compound Name: 1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid
• PubChem CID: 174628296
• Molecular Formula: C25H21F3N4O3S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.13
• IUPAC Name: 1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid
• SMILES: CC1=C(C#N)C(c2ccc(C#N)cc2C2(S(=O)O)CCC2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H21F3N4O3S/c1-15-20(14-30)22(19-8-7-16(13-29)11-21(19)24(36(34)35)9-4-10-24)31(2)23(33)32(15)18-6-3-5-17(12-18)25(26,27)28/h3,5-8,11-12,22H,4,9-10H2,1-2H3,(H,34,35)
• InChIKey: SGGNGVVJZXRVNS-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 108.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid?

The IUPAC name of 1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid (CID 174628296) is 1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid.

What is the SMILES notation for 1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid?

The canonical SMILES for 1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid is CC1=C(C#N)C(c2ccc(C#N)cc2C2(S(=O)O)CCC2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid?

The InChIKey is SGGNGVVJZXRVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c1-15-20(14-30)22(19-8-7-16(13-29)11-21(19)24(36(34)35)9-4-10-24)31(2)23(33)32(15)18-6-3-5-17(12-18)25(26,27)28/h3,5-8,11-12,22H,4,9-10H2,1-2H3,(H,34,35).

What are the key properties of 1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid?

1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid has a molecular weight of 514.53 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-cyano-2-[5-cyano-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]phenyl]cyclobutane-1-sulfinic acid is sourced from PubChem (CID 174628296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).