3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid

C24H24F3N3O3 — CID 129198030

IUPAC3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid
SMILESCCCCCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C24H24F3N3O3/c1-2-3-4-12-28-23-29-20(17-8-10-19(11-9-17)24(25,26)27)14-21(31)30(23)15-16-6-5-7-18(13-16)22(32)33/h5-11,13-14H,2-4,12,15H2,1H3,(H,28,29)(H,32,33)
InChIKeyKDILPLISARXJGZ-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.28
Rot. Bonds9

About 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid

3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid (PubChem CID 129198030) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid
PubChem CID129198030
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid
SMILESCCCCCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C24H24F3N3O3/c1-2-3-4-12-28-23-29-20(17-8-10-19(11-9-17)24(25,26)27)14-21(31)30(23)15-16-6-5-7-18(13-16)22(32)33/h5-11,13-14H,2-4,12,15H2,1H3,(H,28,29)(H,32,33)
InChIKeyKDILPLISARXJGZ-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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Related Compounds

3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid
CID 129198033
3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
CID 108778309
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
3-[[4-[4-amino-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 145024655
3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 129198162
3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
CID 63794580
1-benzyl-6-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 102596732
2-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 117135507
N-(2-amino-2-oxoethyl)-3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]benzamide
CID 129198088
2-(4-methoxyphenyl)-10-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[1,2-a]benzimidazol-4-one
CID 45031544
2-[[6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]acetic acid
CID 139886551
1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(heptylamino)ethanol
CID 90669322

Frequently Asked Questions

What is the IUPAC name of 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid (CID 129198030) is 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid is CCCCCNc1nc(-c2ccc(C(F)(F)F)cc2)cc(=O)n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is KDILPLISARXJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-2-3-4-12-28-23-29-20(17-8-10-19(11-9-17)24(25,26)27)14-21(31)30(23)15-16-6-5-7-18(13-16)22(32)33/h5-11,13-14H,2-4,12,15H2,1H3,(H,28,29)(H,32,33).
What are the key properties of 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid?
3-[[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 3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 129198030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).