ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate

C22H19N3O7 — CID 121027420

IUPACethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c[nH]c(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1
InChIInChI=1S/C22H19N3O7/c1-2-30-21(28)14-4-6-15(7-5-14)24-19(26)16-10-23-22(29)25(20(16)27)11-13-3-8-17-18(9-13)32-12-31-17/h3-10H,2,11-12H2,1H3,(H,23,29)(H,24,26)
InChIKeyZPLXMFNDXDZXEM-UHFFFAOYSA-N
MW437.41 g/mol
LogP1.74
Rot. Bonds6

About ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate

ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 121027420) has the molecular formula C22H19N3O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
PubChem CID121027420
Molecular FormulaC22H19N3O7
Molecular Weight437.41 g/mol
Exact Mass437.12
IUPAC Nameethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2c[nH]c(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1
InChIInChI=1S/C22H19N3O7/c1-2-30-21(28)14-4-6-15(7-5-14)24-19(26)16-10-23-22(29)25(20(16)27)11-13-3-8-17-18(9-13)32-12-31-17/h3-10H,2,11-12H2,1H3,(H,23,29)(H,24,26)
InChIKeyZPLXMFNDXDZXEM-UHFFFAOYSA-N
XLogP1.74
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-4-methylphenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027478
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(4-phenoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121027509
3-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027487
N-(5-acetamido-2-methoxyphenyl)-3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027425
methyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate
CID 121027635
N,3-bis(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027390
ethyl 2-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
CID 121027673
3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylpiperazin-1-yl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027513
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methylbutyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027577
3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027415
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027619
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
CID 121027550

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate (CID 121027420) is ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2c[nH]c(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1.
What is the InChIKey of ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is ZPLXMFNDXDZXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7/c1-2-30-21(28)14-4-6-15(7-5-14)24-19(26)16-10-23-22(29)25(20(16)27)11-13-3-8-17-18(9-13)32-12-31-17/h3-10H,2,11-12H2,1H3,(H,23,29)(H,24,26).
What are the key properties of ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate?
ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 437.41 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-1H-pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 121027420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).