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

C26H27N3O4 — CID 136595347

IUPACmethyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate
SMILESCCCCc1nc2n(c(=O)c1Cc1ccc(-c3ccccc3C(=O)OC)cc1)C(C)C(=O)N2
InChIInChI=1S/C26H27N3O4/c1-4-5-10-22-21(24(31)29-16(2)23(30)28-26(29)27-22)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)25(32)33-3/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,27,28,30)
InChIKeyKFFOWOFVDCRGEM-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.14
Rot. Bonds7

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

methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate (PubChem CID 136595347) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate
PubChem CID136595347
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Namemethyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate
SMILESCCCCc1nc2n(c(=O)c1Cc1ccc(-c3ccccc3C(=O)OC)cc1)C(C)C(=O)N2
InChIInChI=1S/C26H27N3O4/c1-4-5-10-22-21(24(31)29-16(2)23(30)28-26(29)27-22)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)25(32)33-3/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,27,28,30)
InChIKeyKFFOWOFVDCRGEM-UHFFFAOYSA-N
XLogP4.14
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 2-[4-[(5-butyl-3,7-dioxoimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate
CID 18978961
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
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-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
tert-butyl 2-[4-[(2-butylpyrazolo[1,5-a]pyridin-3-yl)methyl]phenyl]benzoate
CID 19032470
3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955811
2-[4-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 76828109
2-[2-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]pyrimidin-5-yl]oxyacetamide
CID 58075166
potassium;3-[2-[4-[(1-benzyl-4-butyl-2-methoxy-6-oxopyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053205
6-butyl-2-methyl-3-(5-propoxypyrimidin-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 46945381
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate (CID 136595347) is methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate is CCCCc1nc2n(c(=O)c1Cc1ccc(-c3ccccc3C(=O)OC)cc1)C(C)C(=O)N2.
What is the InChIKey of methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate?
The InChIKey is KFFOWOFVDCRGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-4-5-10-22-21(24(31)29-16(2)23(30)28-26(29)27-22)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)25(32)33-3/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,27,28,30).
What are the key properties of methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate?
methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate has a molecular weight of 445.52 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(7-butyl-3-methyl-2,5-dioxo-1,3-dihydroimidazo[1,2-a]pyrimidin-6-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 136595347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).