2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid

C26H30N2O3 — CID 135892621

IUPAC2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CCCC)c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C26H30N2O3/c1-3-5-11-23-22(25(29)28-24(27-23)12-6-4-2)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)26(30)31/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyUYIBJQZNRMQVOZ-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.41
Rot. Bonds10

About 2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid

2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid (PubChem CID 135892621) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
PubChem CID135892621
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CCCC)c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)[nH]1
InChIInChI=1S/C26H30N2O3/c1-3-5-11-23-22(25(29)28-24(27-23)12-6-4-2)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)26(30)31/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyUYIBJQZNRMQVOZ-UHFFFAOYSA-N
XLogP5.41
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135481874
2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
CID 135556644
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
CID 135976779
2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
CID 67939623
2-[4-[(6-oxo-2,4-dipropyl-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135503723
2-[4-[[2-butyl-5-(carboxymethyl)-6-[[4-(2-carboxyphenyl)phenyl]methyl]pyrimidin-4-yl]methyl]phenyl]benzoic acid
CID 19001352
2-[4-[(2-amino-4-butyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzonitrile
CID 135703306
5-[[4-butyl-6-(hydroxymethyl)-2-methylpyrimidin-5-yl]methyl]-2-phenylbenzoic acid
CID 67793422
2-(4-octylphenyl)benzoic acid
CID 23035037
2-[4-[(2-tert-butyl-5-propyl-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid
CID 19750627
methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate
CID 136595347

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid (CID 135892621) is 2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid is CCCCc1nc(CCCC)c(Cc2ccc(-c3ccccc3C(=O)O)cc2)c(=O)[nH]1.
What is the InChIKey of 2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
The InChIKey is UYIBJQZNRMQVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-3-5-11-23-22(25(29)28-24(27-23)12-6-4-2)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)26(30)31/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid?
2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid has a molecular weight of 418.54 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 135892621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).