ethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate

C17H21N5O3S — CID 2964288

IUPACethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C17H21N5O3S/c1-3-12(26-17-21-13(18)9-14(19)22-17)15(23)20-11-7-5-10(6-8-11)16(24)25-4-2/h5-9,12H,3-4H2,1-2H3,(H,20,23)(H4,18,19,21,22)
InChIKeyFSAUGUSECFJABW-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.33
Rot. Bonds7

About ethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate

ethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate (PubChem CID 2964288) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate
PubChem CID2964288
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Nameethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2nc(N)cc(N)n2)cc1
InChIInChI=1S/C17H21N5O3S/c1-3-12(26-17-21-13(18)9-14(19)22-17)15(23)20-11-7-5-10(6-8-11)16(24)25-4-2/h5-9,12H,3-4H2,1-2H3,(H,20,23)(H4,18,19,21,22)
InChIKeyFSAUGUSECFJABW-UHFFFAOYSA-N
XLogP2.33
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate (CID 2964288) is ethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(CC)Sc2nc(N)cc(N)n2)cc1.
What is the InChIKey of ethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate?
The InChIKey is FSAUGUSECFJABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-3-12(26-17-21-13(18)9-14(19)22-17)15(23)20-11-7-5-10(6-8-11)16(24)25-4-2/h5-9,12H,3-4H2,1-2H3,(H,20,23)(H4,18,19,21,22).
What are the key properties of ethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate?
ethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanoylamino]benzoate is sourced from PubChem (CID 2964288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).