methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate

C25H23N3O4 — CID 18978961

IUPACmethyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C(=O)OC)cc2)c(=O)nc2n1C(=O)C=N2
InChIInChI=1S/C25H23N3O4/c1-3-4-9-21-20(23(30)27-25-26-15-22(29)28(21)25)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24(31)32-2/h5-8,10-13,15H,3-4,9,14H2,1-2H3
InChIKeyLBWLMBSTJUDVGR-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.99
Rot. Bonds7

About methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate

methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate (PubChem CID 18978961) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate
PubChem CID18978961
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Namemethyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate
SMILESCCCCc1c(Cc2ccc(-c3ccccc3C(=O)OC)cc2)c(=O)nc2n1C(=O)C=N2
InChIInChI=1S/C25H23N3O4/c1-3-4-9-21-20(23(30)27-25-26-15-22(29)28(21)25)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24(31)32-2/h5-8,10-13,15H,3-4,9,14H2,1-2H3
InChIKeyLBWLMBSTJUDVGR-UHFFFAOYSA-N
XLogP3.99
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate with MolForge

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Related Compounds

5-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3,7-dione
CID 18979028
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methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
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CID 67939623
ethyl 2-[4-[(3-butyl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoate
CID 19750712
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2-[4-[(5-butyl-2-hydroxy-3-methyl-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoic acid
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2-[4-[(2,4-dibutyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135892621
2-[4-[(4-butyl-2-ethyl-6-oxo-1H-pyrimidin-5-yl)methyl]phenyl]benzoic acid
CID 135481874
methyl 2-[4-[(5-formyl-2-propylimidazol-1-yl)methyl]phenyl]benzoate
CID 11035827
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate (CID 18978961) is methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate is CCCCc1c(Cc2ccc(-c3ccccc3C(=O)OC)cc2)c(=O)nc2n1C(=O)C=N2.
What is the InChIKey of methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate?
The InChIKey is LBWLMBSTJUDVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-3-4-9-21-20(23(30)27-25-26-15-22(29)28(21)25)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)24(31)32-2/h5-8,10-13,15H,3-4,9,14H2,1-2H3.
What are the key properties of methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate?
methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate has a molecular weight of 429.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 18978961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).