butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate

C17H21N5O3S — CID 2627274

IUPACbutyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C17H21N5O3S/c1-2-3-8-25-16(24)11-4-6-12(7-5-11)20-15(23)10-26-17-21-13(18)9-14(19)22-17/h4-7,9H,2-3,8,10H2,1H3,(H,20,23)(H4,18,19,21,22)
InChIKeyNXUXUPPUNZQFTL-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.33
Rot. Bonds8

About butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate

butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 2627274) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID2627274
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Namebutyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CSc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C17H21N5O3S/c1-2-3-8-25-16(24)11-4-6-12(7-5-11)20-15(23)10-26-17-21-13(18)9-14(19)22-17/h4-7,9H,2-3,8,10H2,1H3,(H,20,23)(H4,18,19,21,22)
InChIKeyNXUXUPPUNZQFTL-UHFFFAOYSA-N
XLogP2.33
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
butyl 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 55518313
butyl 4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoate
CID 99955524
methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 7415942
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837
butyl 4-[[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 4573662
butyl 4-[[2-[4-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 23094983
butyl 4-[[2-(1-tert-butyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 55441352
butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 46683789
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732126

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 2627274) is butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CSc2nc(N)cc(N)n2)cc1.
What is the InChIKey of butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is NXUXUPPUNZQFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-2-3-8-25-16(24)11-4-6-12(7-5-11)20-15(23)10-26-17-21-13(18)9-14(19)22-17/h4-7,9H,2-3,8,10H2,1H3,(H,20,23)(H4,18,19,21,22).
What are the key properties of butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2627274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).