methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate

C28H27N3O6 — CID 70147886

IUPACmethyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
SMILESCCn1c(=O)n(Cc2ccc(C(=O)OC)cc2)c(=O)c2cc(C(=O)NCc3ccc(OC)cc3)ccc21
InChIInChI=1S/C28H27N3O6/c1-4-30-24-14-11-21(25(32)29-16-18-7-12-22(36-2)13-8-18)15-23(24)26(33)31(28(30)35)17-19-5-9-20(10-6-19)27(34)37-3/h5-15H,4,16-17H2,1-3H3,(H,29,32)
InChIKeyCJLJKCMBXBVAPR-UHFFFAOYSA-N
MW501.54 g/mol
LogP2.96
Rot. Bonds8

About methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate

methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate (PubChem CID 70147886) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
PubChem CID70147886
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC Namemethyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
SMILESCCn1c(=O)n(Cc2ccc(C(=O)OC)cc2)c(=O)c2cc(C(=O)NCc3ccc(OC)cc3)ccc21
InChIInChI=1S/C28H27N3O6/c1-4-30-24-14-11-21(25(32)29-16-18-7-12-22(36-2)13-8-18)15-23(24)26(33)31(28(30)35)17-19-5-9-20(10-6-19)27(34)37-3/h5-15H,4,16-17H2,1-3H3,(H,29,32)
InChIKeyCJLJKCMBXBVAPR-UHFFFAOYSA-N
XLogP2.96
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate with MolForge

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Related Compounds

3-benzyl-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10181036
3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10187024
2-chloro-4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoic acid
CID 70148537
methyl 1,3-diethyl-2,4-dioxoquinazoline-6-carboxylate
CID 118658750
[3-(dimethylamino)-2,2-dimethylpropyl] 4-[[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]methyl]benzoate
CID 59926355
2-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]acetic acid
CID 70149214
N-[(4-methoxyphenyl)methyl]-1-methyl-3-(3-methylbut-2-enyl)-2,4-dioxoquinazoline-6-carboxamide
CID 10112057
methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate
CID 20755141
3-(cyclopropylmethyl)-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10200588
N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-3-(3-phenylpropyl)quinazoline-6-carboxamide
CID 10115305
(E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxoquinazolin-3-yl]but-2-enoic acid
CID 10137103
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate (CID 70147886) is methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate is CCn1c(=O)n(Cc2ccc(C(=O)OC)cc2)c(=O)c2cc(C(=O)NCc3ccc(OC)cc3)ccc21.
What is the InChIKey of methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
The InChIKey is CJLJKCMBXBVAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-4-30-24-14-11-21(25(32)29-16-18-7-12-22(36-2)13-8-18)15-23(24)26(33)31(28(30)35)17-19-5-9-20(10-6-19)27(34)37-3/h5-15H,4,16-17H2,1-3H3,(H,29,32).
What are the key properties of methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate?
methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate has a molecular weight of 501.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-ethyl-6-[(4-methoxyphenyl)methylcarbamoyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate is sourced from PubChem (CID 70147886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).