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

C18H21N3O4S — CID 136705766

IUPACbutyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)c1cc(=O)[nH]c(CSC)n1
InChIInChI=1S/C18H21N3O4S/c1-3-4-9-25-18(24)12-7-5-6-8-13(12)20-17(23)14-10-16(22)21-15(19-14)11-26-2/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKeyFYZHSUHQHNTIAG-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.84
Rot. Bonds8

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

butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 136705766) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
PubChem CID136705766
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namebutyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)c1cc(=O)[nH]c(CSC)n1
InChIInChI=1S/C18H21N3O4S/c1-3-4-9-25-18(24)12-7-5-6-8-13(12)20-17(23)14-10-16(22)21-15(19-14)11-26-2/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKeyFYZHSUHQHNTIAG-UHFFFAOYSA-N
XLogP2.84
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.84
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-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

butyl 2-[[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate
CID 136705548
N-(2-acetylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834764
2-(methylsulfanylmethyl)-6-oxo-N-pyridin-2-yl-1H-pyrimidine-4-carboxamide
CID 136705864
N-(2,4-dimethylphenyl)-2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136705769
butyl 2-[(3-methoxycarbonylbenzoyl)amino]benzoate
CID 108786656
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[[4-chloro-6-[[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxycarbonyl]phenyl]carbamoyl]pyridine-2-carbonyl]amino]benzoate
CID 11994056
butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
CID 108514572
butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570
ethyl 2-[[2-[butyl(methyl)amino]-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109333628
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate (CID 136705766) is butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)c1cc(=O)[nH]c(CSC)n1.
What is the InChIKey of butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is FYZHSUHQHNTIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-3-4-9-25-18(24)12-7-5-6-8-13(12)20-17(23)14-10-16(22)21-15(19-14)11-26-2/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,23)(H,19,21,22).
What are the key properties of butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate?
butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 136705766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).