butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate

C24H25N3O5 — CID 136705548

IUPACbutyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)c1cc(=O)[nH]c(Cc2ccc(OC)cc2)n1
InChIInChI=1S/C24H25N3O5/c1-3-4-13-32-24(30)18-7-5-6-8-19(18)26-23(29)20-15-22(28)27-21(25-20)14-16-9-11-17(31-2)12-10-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyJSXHKYZNVJCDAF-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.58
Rot. Bonds9

About butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate

butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 136705548) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
PubChem CID136705548
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Namebutyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)c1cc(=O)[nH]c(Cc2ccc(OC)cc2)n1
InChIInChI=1S/C24H25N3O5/c1-3-4-13-32-24(30)18-7-5-6-8-19(18)26-23(29)20-15-22(28)27-21(25-20)14-16-9-11-17(31-2)12-10-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyJSXHKYZNVJCDAF-UHFFFAOYSA-N
XLogP3.58
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
CID 136705766
N-(4,6-dimethylpyrimidin-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834390
N-(5-chloro-2-phenoxyphenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705667
N-(3-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834452
N-(3-chloro-4-methylphenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705475
N-(3-chloro-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834395
methyl 4-cyano-5-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]-2-methylfuran-3-carboxylate
CID 136834471
butyl 2-[(3-methoxycarbonylbenzoyl)amino]benzoate
CID 108786656
ethyl 2-[[6-(4-methoxyanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129372
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834508
butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate
CID 108785571
N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834764

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate (CID 136705548) is butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)c1cc(=O)[nH]c(Cc2ccc(OC)cc2)n1.
What is the InChIKey of butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is JSXHKYZNVJCDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-3-4-13-32-24(30)18-7-5-6-8-19(18)26-23(29)20-15-22(28)27-21(25-20)14-16-9-11-17(31-2)12-10-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,26,29)(H,25,27,28).
What are the key properties of butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate?
butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 435.48 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 136705548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).