2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol

C17H23BrN4O2S — CID 142312696

IUPAC2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol
SMILESC/C=S(/NCCC)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN4O2S/c1-3-9-21-25(4-2)22-16-15(13-5-7-14(18)8-6-13)17(20-12-19-16)24-11-10-23/h4-8,12,21,23H,3,9-11H2,1-2H3,(H,19,20,22)
InChIKeyKFJRKNMOXUBCRD-UHFFFAOYSA-N
MW427.37 g/mol
LogP3.61
Rot. Bonds9

About 2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol

2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol (PubChem CID 142312696) has the molecular formula C17H23BrN4O2S and a molecular weight of 427.37 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol
PubChem CID142312696
Molecular FormulaC17H23BrN4O2S
Molecular Weight427.37 g/mol
Exact Mass426.07
IUPAC Name2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol
SMILESC/C=S(/NCCC)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN4O2S/c1-3-9-21-25(4-2)22-16-15(13-5-7-14(18)8-6-13)17(20-12-19-16)24-11-10-23/h4-8,12,21,23H,3,9-11H2,1-2H3,(H,19,20,22)
InChIKeyKFJRKNMOXUBCRD-UHFFFAOYSA-N
XLogP3.61
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol?
The IUPAC name of 2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol (CID 142312696) is 2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol?
The canonical SMILES for 2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol is C/C=S(/NCCC)Nc1ncnc(OCCO)c1-c1ccc(Br)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol?
The InChIKey is KFJRKNMOXUBCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2S/c1-3-9-21-25(4-2)22-16-15(13-5-7-14(18)8-6-13)17(20-12-19-16)24-11-10-23/h4-8,12,21,23H,3,9-11H2,1-2H3,(H,19,20,22).
What are the key properties of 2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol?
2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol has a molecular weight of 427.37 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol is sourced from PubChem (CID 142312696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).