ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C30H28FN3O7 — CID 5303497

IUPACethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)C(=O)c2cccc(F)c2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C30H28FN3O7/c1-3-39-29(36)26-23(32-30(37)33-27(26)19-8-10-22(38-2)11-9-19)16-34(28(35)20-5-4-6-21(31)14-20)15-18-7-12-24-25(13-18)41-17-40-24/h4-14,27H,3,15-17H2,1-2H3,(H2,32,33,37)
InChIKeyHHDWVYFZCJQLQO-UHFFFAOYSA-N
MW561.57 g/mol
LogP4.08
Rot. Bonds9

About ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5303497) has the molecular formula C30H28FN3O7 and a molecular weight of 561.57 g/mol. Its IUPAC name is ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID5303497
Molecular FormulaC30H28FN3O7
Molecular Weight561.57 g/mol
Exact Mass561.19
IUPAC Nameethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)C(=O)c2cccc(F)c2)NC(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C30H28FN3O7/c1-3-39-29(36)26-23(32-30(37)33-27(26)19-8-10-22(38-2)11-9-19)16-34(28(35)20-5-4-6-21(31)14-20)15-18-7-12-24-25(13-18)41-17-40-24/h4-14,27H,3,15-17H2,1-2H3,(H2,32,33,37)
InChIKeyHHDWVYFZCJQLQO-UHFFFAOYSA-N
XLogP4.08
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5303739
ethyl (4S)-6-[[(3-fluorobenzoyl)-(2-methoxyethyl)amino]methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42583750
ethyl (4S)-6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41155204
ethyl 6-[[(2,4-difluorophenyl)methyl-methylamino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55542556
ethyl 4-(1,3-benzodioxol-5-yl)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4916491
ethyl 6-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-[2-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42927267
ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18196215
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1445670
ethyl 4-(4-methoxyphenyl)-6-[[2-[(3-methylbenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46789728
ethyl 4-(4-methoxyphenyl)-6-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820662
ethyl 4-(4-methoxyphenyl)-6-[[methyl(oxolan-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55828264

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5303497) is ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(Cc2ccc3c(c2)OCO3)C(=O)c2cccc(F)c2)NC(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HHDWVYFZCJQLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O7/c1-3-39-29(36)26-23(32-30(37)33-27(26)19-8-10-22(38-2)11-9-19)16-34(28(35)20-5-4-6-21(31)14-20)15-18-7-12-24-25(13-18)41-17-40-24/h4-14,27H,3,15-17H2,1-2H3,(H2,32,33,37).
What are the key properties of ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 561.57 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5303497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).