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

C18H20FN5O3 — CID 44512299

IUPAC4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCCO)ccc2[nH]1
InChIInChI=1S/C18H20FN5O3/c1-11-8-12-14(24-11)4-5-15(16(12)19)27-18-13(17(20)21-10-22-18)9-23-26-7-3-2-6-25/h4-5,8-10,24-25H,2-3,6-7H2,1H3,(H2,20,21,22)/b23-9+
InChIKeyXXASIMGLCVTGCP-NUGSKGIGSA-N
MW373.39 g/mol
LogP2.90
Rot. Bonds8

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

4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol (PubChem CID 44512299) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol.

Molecular Properties

Compound Name4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol
PubChem CID44512299
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Name4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCCO)ccc2[nH]1
InChIInChI=1S/C18H20FN5O3/c1-11-8-12-14(24-11)4-5-15(16(12)19)27-18-13(17(20)21-10-22-18)9-23-26-7-3-2-6-25/h4-5,8-10,24-25H,2-3,6-7H2,1H3,(H2,20,21,22)/b23-9+
InChIKeyXXASIMGLCVTGCP-NUGSKGIGSA-N
XLogP2.90
TPSA118.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol?
The IUPAC name of 4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol (CID 44512299) is 4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol.
What is the SMILES notation for 4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol?
The canonical SMILES for 4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol is Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCCO)ccc2[nH]1.
What is the InChIKey of 4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol?
The InChIKey is XXASIMGLCVTGCP-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H20FN5O3/c1-11-8-12-14(24-11)4-5-15(16(12)19)27-18-13(17(20)21-10-22-18)9-23-26-7-3-2-6-25/h4-5,8-10,24-25H,2-3,6-7H2,1H3,(H2,20,21,22)/b23-9+.
What are the key properties of 4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol?
4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol has a molecular weight of 373.39 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylideneamino]oxybutan-1-ol is sourced from PubChem (CID 44512299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).