6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine

C17H16FN5O2 — CID 23646055

IUPAC6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine
SMILESC=CCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C17H16FN5O2/c1-3-6-24-22-8-12-16(19)20-9-21-17(12)25-14-5-4-13-11(15(14)18)7-10(2)23-13/h3-5,7-9,23H,1,6H2,2H3,(H2,19,20,21)/b22-8+
InChIKeyFXBNWAKVMJGXJE-GZIVZEMBSA-N
MW341.35 g/mol
LogP3.32
Rot. Bonds6

About 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine (PubChem CID 23646055) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine
PubChem CID23646055
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine
SMILESC=CCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C17H16FN5O2/c1-3-6-24-22-8-12-16(19)20-9-21-17(12)25-14-5-4-13-11(15(14)18)7-10(2)23-13/h3-5,7-9,23H,1,6H2,2H3,(H2,19,20,21)/b22-8+
InChIKeyFXBNWAKVMJGXJE-GZIVZEMBSA-N
XLogP3.32
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine?
The IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine (CID 23646055) is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine is C=CCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F.
What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine?
The InChIKey is FXBNWAKVMJGXJE-GZIVZEMBSA-N. The full InChI is InChI=1S/C17H16FN5O2/c1-3-6-24-22-8-12-16(19)20-9-21-17(12)25-14-5-4-13-11(15(14)18)7-10(2)23-13/h3-5,7-9,23H,1,6H2,2H3,(H2,19,20,21)/b22-8+.
What are the key properties of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine?
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine has a molecular weight of 341.35 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-enoxyiminomethyl]pyrimidin-4-amine is sourced from PubChem (CID 23646055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).