5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid

C24H23N3O4 — CID 67793675

IUPAC5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid
SMILESCCCCc1c(Cc2ccc(-c3ccccc3)c(C(=O)O)c2)c(=O)nc2n1CC(=O)N2
InChIInChI=1S/C24H23N3O4/c1-2-3-9-20-19(22(29)26-24-25-21(28)14-27(20)24)13-15-10-11-17(18(12-15)23(30)31)16-7-5-4-6-8-16/h4-8,10-12H,2-3,9,13-14H2,1H3,(H,30,31)(H,25,26,28,29)
InChIKeyNDSVQCVKMJTNEE-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.49
Rot. Bonds7

About 5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid

5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid (PubChem CID 67793675) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid.

Molecular Properties

Compound Name5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid
PubChem CID67793675
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid
SMILESCCCCc1c(Cc2ccc(-c3ccccc3)c(C(=O)O)c2)c(=O)nc2n1CC(=O)N2
InChIInChI=1S/C24H23N3O4/c1-2-3-9-20-19(22(29)26-24-25-21(28)14-27(20)24)13-15-10-11-17(18(12-15)23(30)31)16-7-5-4-6-8-16/h4-8,10-12H,2-3,9,13-14H2,1H3,(H,30,31)(H,25,26,28,29)
InChIKeyNDSVQCVKMJTNEE-UHFFFAOYSA-N
XLogP3.49
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid with MolForge

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Related Compounds

5-[[4-butyl-6-(hydroxymethyl)-2-methylpyrimidin-5-yl]methyl]-2-phenylbenzoic acid
CID 67793422
2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135892621
5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid
CID 67910414
2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135481874
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 174358857
2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
CID 135976779
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride
CID 174358856
5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid
CID 23352165
methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate
CID 18978961
2-[4-[[3-butyl-5-(hydroxymethyl)-1-methylpyrazol-4-yl]methyl]phenyl]benzoic acid
CID 67939623
2-[4-[[4-butyl-2-(methylaminosulfanylcarbonylamino)-6-oxo-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
CID 135556644
2-butyl-3-methyl-4-phenylbenzoic acid
CID 175125661

Frequently Asked Questions

What is the IUPAC name of 5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid?
The IUPAC name of 5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid (CID 67793675) is 5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid.
What is the SMILES notation for 5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid?
The canonical SMILES for 5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid is CCCCc1c(Cc2ccc(-c3ccccc3)c(C(=O)O)c2)c(=O)nc2n1CC(=O)N2.
What is the InChIKey of 5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid?
The InChIKey is NDSVQCVKMJTNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-2-3-9-20-19(22(29)26-24-25-21(28)14-27(20)24)13-15-10-11-17(18(12-15)23(30)31)16-7-5-4-6-8-16/h4-8,10-12H,2-3,9,13-14H2,1H3,(H,30,31)(H,25,26,28,29).
What are the key properties of 5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid?
5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid has a molecular weight of 417.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-butyl-2,7-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]-2-phenylbenzoic acid is sourced from PubChem (CID 67793675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).