2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol

C16H16FN5O3 — CID 23646067

IUPAC2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCO)ccc2[nH]1
InChIInChI=1S/C16H16FN5O3/c1-9-6-10-12(22-9)2-3-13(14(10)17)25-16-11(7-21-24-5-4-23)15(18)19-8-20-16/h2-3,6-8,22-23H,4-5H2,1H3,(H2,18,19,20)/b21-7+
InChIKeyPMSUAYIHWVITQX-QPSGOUHRSA-N
MW345.33 g/mol
LogP2.12
Rot. Bonds6

About 2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol

2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol (PubChem CID 23646067) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is 2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol.

Molecular Properties

Compound Name2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol
PubChem CID23646067
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC Name2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCO)ccc2[nH]1
InChIInChI=1S/C16H16FN5O3/c1-9-6-10-12(22-9)2-3-13(14(10)17)25-16-11(7-21-24-5-4-23)15(18)19-8-20-16/h2-3,6-8,22-23H,4-5H2,1H3,(H2,18,19,20)/b21-7+
InChIKeyPMSUAYIHWVITQX-QPSGOUHRSA-N
XLogP2.12
TPSA118.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]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-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol?
The IUPAC name of 2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol (CID 23646067) is 2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol.
What is the SMILES notation for 2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol?
The canonical SMILES for 2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol is Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCO)ccc2[nH]1.
What is the InChIKey of 2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol?
The InChIKey is PMSUAYIHWVITQX-QPSGOUHRSA-N. The full InChI is InChI=1S/C16H16FN5O3/c1-9-6-10-12(22-9)2-3-13(14(10)17)25-16-11(7-21-24-5-4-23)15(18)19-8-20-16/h2-3,6-8,22-23H,4-5H2,1H3,(H2,18,19,20)/b21-7+.
What are the key properties of 2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol?
2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol has a molecular weight of 345.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxyethanol is sourced from PubChem (CID 23646067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).