butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C20H25N3O4S — CID 136684737

IUPACbutyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CSc2nc(C(C)C)cc(=O)[nH]2)c1
InChIInChI=1S/C20H25N3O4S/c1-4-5-9-27-19(26)14-7-6-8-15(10-14)21-18(25)12-28-20-22-16(13(2)3)11-17(24)23-20/h6-8,10-11,13H,4-5,9,12H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyYPMJGAYFMBDWKR-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.58
Rot. Bonds9

About butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 136684737) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID136684737
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Namebutyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CSc2nc(C(C)C)cc(=O)[nH]2)c1
InChIInChI=1S/C20H25N3O4S/c1-4-5-9-27-19(26)14-7-6-8-15(10-14)21-18(25)12-28-20-22-16(13(2)3)11-17(24)23-20/h6-8,10-11,13H,4-5,9,12H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyYPMJGAYFMBDWKR-UHFFFAOYSA-N
XLogP3.58
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
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 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 136684700
N-(4-methylphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135491368
pentyl 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 136684934
butyl 3-[[2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7743037
butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779119
N-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135717639
ethyl 3-[[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135888113
methyl 3-[[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136687376
ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 3360464
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 136684677
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246559

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 136684737) is butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCCCOC(=O)c1cccc(NC(=O)CSc2nc(C(C)C)cc(=O)[nH]2)c1.
What is the InChIKey of butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is YPMJGAYFMBDWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-4-5-9-27-19(26)14-7-6-8-15(10-14)21-18(25)12-28-20-22-16(13(2)3)11-17(24)23-20/h6-8,10-11,13H,4-5,9,12H2,1-3H3,(H,21,25)(H,22,23,24).
What are the key properties of butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 403.50 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 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 136684737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).