3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid

C25H25ClF2N4O5 — CID 90304206

About 3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid

3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid (PubChem CID 90304206) has the molecular formula C25H25ClF2N4O5 and a molecular weight of 534.95 g/mol. Its IUPAC name is 3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid
• PubChem CID: 90304206
• Molecular Formula: C25H25ClF2N4O5
• Molecular Weight: 534.95 g/mol
• Exact Mass: 534.15
• IUPAC Name: 3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid
• SMILES: CC(C)(C)C1n2c(cc(OCc3cc(F)c(Oc4ccc(Cl)nc4)c(F)c3)nc2=O)N(C(=O)O)C1(C)C
• InChI: InChI=1S/C25H25ClF2N4O5/c1-24(2,3)21-25(4,5)32(23(34)35)19-10-18(30-22(33)31(19)21)36-12-13-8-15(27)20(16(28)9-13)37-14-6-7-17(26)29-11-14/h6-11,21H,12H2,1-5H3,(H,34,35)
• InChIKey: BWHVMZOZZXWWOP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.95
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid?

The IUPAC name of 3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid (CID 90304206) is 3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid.

What is the SMILES notation for 3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid?

The canonical SMILES for 3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid is CC(C)(C)C1n2c(cc(OCc3cc(F)c(Oc4ccc(Cl)nc4)c(F)c3)nc2=O)N(C(=O)O)C1(C)C.

What is the InChIKey of 3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid?

The InChIKey is BWHVMZOZZXWWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O5/c1-24(2,3)21-25(4,5)32(23(34)35)19-10-18(30-22(33)31(19)21)36-12-13-8-15(27)20(16(28)9-13)37-14-6-7-17(26)29-11-14/h6-11,21H,12H2,1-5H3,(H,34,35).

What are the key properties of 3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid?

3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid has a molecular weight of 534.95 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-7-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-2,2-dimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidine-1-carboxylic acid is sourced from PubChem (CID 90304206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).