ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate

C26H38N4O5S — CID 122588033

IUPACethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)c1ccc(N(CC)C2CCSC(O)(O)C2)c(Nc2cnc(OCC)nc2)c1
InChIInChI=1S/C26H38N4O5S/c1-6-30(20-11-12-36-26(32,33)14-20)22-10-9-18(25(4,5)15-23(31)34-7-2)13-21(22)29-19-16-27-24(28-17-19)35-8-3/h9-10,13,16-17,20,29,32-33H,6-8,11-12,14-15H2,1-5H3
InChIKeyHNWOBLVSBOWQJY-UHFFFAOYSA-N
MW518.68 g/mol
LogP4.21
Rot. Bonds11

About ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate

ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate (PubChem CID 122588033) has the molecular formula C26H38N4O5S and a molecular weight of 518.68 g/mol. Its IUPAC name is ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate
PubChem CID122588033
Molecular FormulaC26H38N4O5S
Molecular Weight518.68 g/mol
Exact Mass518.26
IUPAC Nameethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)c1ccc(N(CC)C2CCSC(O)(O)C2)c(Nc2cnc(OCC)nc2)c1
InChIInChI=1S/C26H38N4O5S/c1-6-30(20-11-12-36-26(32,33)14-20)22-10-9-18(25(4,5)15-23(31)34-7-2)13-21(22)29-19-16-27-24(28-17-19)35-8-3/h9-10,13,16-17,20,29,32-33H,6-8,11-12,14-15H2,1-5H3
InChIKeyHNWOBLVSBOWQJY-UHFFFAOYSA-N
XLogP4.21
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate?
The IUPAC name of ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate (CID 122588033) is ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate?
The canonical SMILES for ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate is CCOC(=O)CC(C)(C)c1ccc(N(CC)C2CCSC(O)(O)C2)c(Nc2cnc(OCC)nc2)c1.
What is the InChIKey of ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate?
The InChIKey is HNWOBLVSBOWQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5S/c1-6-30(20-11-12-36-26(32,33)14-20)22-10-9-18(25(4,5)15-23(31)34-7-2)13-21(22)29-19-16-27-24(28-17-19)35-8-3/h9-10,13,16-17,20,29,32-33H,6-8,11-12,14-15H2,1-5H3.
What are the key properties of ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate?
ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate has a molecular weight of 518.68 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2,2-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate is sourced from PubChem (CID 122588033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).