1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid

About 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid

1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid (PubChem CID 163913419) has the molecular formula C25H23F3N4O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name	1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid
PubChem CID	163913419
Molecular Formula	C25H23F3N4O5
Molecular Weight	516.48 g/mol
Exact Mass	516.16
IUPAC Name	1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid
SMILES	CCn1c(=O)n(C)c2ccc(N3C=C(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3O)cc21
InChI	InChI=1S/C25H23F3N4O5/c1-3-30-20-11-13(7-9-19(20)29(2)23(30)36)31-12-16(22(34)35)21(33)32(24(31)37)18-10-8-14-15(18)5-4-6-17(14)25(26,27)28/h4-7,9,11-12,18,24,37H,3,8,10H2,1-2H3,(H,34,35)/t18-,24?/m1/s1
InChIKey	QUDTZNMPQDZPSF-QFADGXAASA-N
XLogP	2.96
TPSA	108.01 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid?

The IUPAC name of 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid (CID 163913419) is 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid.

What is the SMILES notation for 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid?

The canonical SMILES for 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid is CCn1c(=O)n(C)c2ccc(N3C=C(C(=O)O)C(=O)N([C@@H]4CCc5c4cccc5C(F)(F)F)C3O)cc21.

What is the InChIKey of 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid?

The InChIKey is QUDTZNMPQDZPSF-QFADGXAASA-N. The full InChI is InChI=1S/C25H23F3N4O5/c1-3-30-20-11-13(7-9-19(20)29(2)23(30)36)31-12-16(22(34)35)21(33)32(24(31)37)18-10-8-14-15(18)5-4-6-17(14)25(26,27)28/h4-7,9,11-12,18,24,37H,3,8,10H2,1-2H3,(H,34,35)/t18-,24?/m1/s1.

What are the key properties of 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid?

1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid has a molecular weight of 516.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethyl-1-methyl-2-oxobenzimidazol-5-yl)-2-hydroxy-4-oxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-2H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 163913419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).