methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate

C21H21N5O3S — CID 143728241

IUPACmethyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)Nc2ccc(Sc3ccnc(N)n3)cc2)cc1
InChIInChI=1S/C21H21N5O3S/c1-29-20(28)14-2-4-15(5-3-14)23-12-10-18(27)25-16-6-8-17(9-7-16)30-19-11-13-24-21(22)26-19/h2-9,11,13,23H,10,12H2,1H3,(H,25,27)(H2,22,24,26)
InChIKeyBDXVKPIMMKIQOW-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.44
Rot. Bonds8

About methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate

methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate (PubChem CID 143728241) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate
PubChem CID143728241
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Namemethyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)Nc2ccc(Sc3ccnc(N)n3)cc2)cc1
InChIInChI=1S/C21H21N5O3S/c1-29-20(28)14-2-4-15(5-3-14)23-12-10-18(27)25-16-6-8-17(9-7-16)30-19-11-13-24-21(22)26-19/h2-9,11,13,23H,10,12H2,1H3,(H,25,27)(H2,22,24,26)
InChIKeyBDXVKPIMMKIQOW-UHFFFAOYSA-N
XLogP3.44
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate with MolForge

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Related Compounds

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CID 109040990
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methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036302
methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 109035468
methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 7415942
methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
CID 109041473
methyl 4-[[3-oxo-3-(4-piperidin-1-ylanilino)propyl]amino]benzoate
CID 109041517
methyl 4-[3-[(5-methyl-1,2-oxazol-3-yl)amino]propanoylamino]benzoate
CID 109041512
ethyl 4-[3-[(2-amino-6-chloro-4-pyridinyl)amino]propanoylamino]benzoate
CID 10270044
methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate
CID 109037051
methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate
CID 109039039
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate
CID 168596705

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate (CID 143728241) is methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate is COC(=O)c1ccc(NCCC(=O)Nc2ccc(Sc3ccnc(N)n3)cc2)cc1.
What is the InChIKey of methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate?
The InChIKey is BDXVKPIMMKIQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-29-20(28)14-2-4-15(5-3-14)23-12-10-18(27)25-16-6-8-17(9-7-16)30-19-11-13-24-21(22)26-19/h2-9,11,13,23H,10,12H2,1H3,(H,25,27)(H2,22,24,26).
What are the key properties of methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate?
methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate has a molecular weight of 423.50 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[4-(2-aminopyrimidin-4-yl)sulfanylanilino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 143728241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).