4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid

C24H24F3N3O3 — CID 129198026

IUPAC4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid
SMILESCCCCCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24F3N3O3/c1-2-3-4-13-28-23-29-20(17-9-11-19(12-10-17)24(25,26)27)14-21(31)30(23)15-16-5-7-18(8-6-16)22(32)33/h5-12,14H,2-4,13,15H2,1H3,(H,28,29)(H,32,33)
InChIKeyHYNVEADOAPZYIN-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.28
Rot. Bonds9

About 4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid

4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid (PubChem CID 129198026) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid
PubChem CID129198026
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid
SMILESCCCCCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(=O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24F3N3O3/c1-2-3-4-13-28-23-29-20(17-9-11-19(12-10-17)24(25,26)27)14-21(31)30(23)15-16-5-7-18(8-6-16)22(32)33/h5-12,14H,2-4,13,15H2,1H3,(H,28,29)(H,32,33)
InChIKeyHYNVEADOAPZYIN-UHFFFAOYSA-N
XLogP5.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid (CID 129198026) is 4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid is CCCCCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(=O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is HYNVEADOAPZYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-2-3-4-13-28-23-29-20(17-9-11-19(12-10-17)24(25,26)27)14-21(31)30(23)15-16-5-7-18(8-6-16)22(32)33/h5-12,14H,2-4,13,15H2,1H3,(H,28,29)(H,32,33).
What are the key properties of 4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid?
4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 459.47 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 129198026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).