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

C18H21FN6O2 — CID 23646060

IUPAC5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCN(C)C)ccc2[nH]1
InChIInChI=1S/C18H21FN6O2/c1-11-8-12-14(24-11)4-5-15(16(12)19)27-18-13(17(20)21-10-22-18)9-23-26-7-6-25(2)3/h4-5,8-10,24H,6-7H2,1-3H3,(H2,20,21,22)/b23-9+
InChIKeyDNDRALHDYQVCAG-NUGSKGIGSA-N
MW372.40 g/mol
LogP2.69
Rot. Bonds7

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

5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine (PubChem CID 23646060) has the molecular formula C18H21FN6O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
PubChem CID23646060
Molecular FormulaC18H21FN6O2
Molecular Weight372.40 g/mol
Exact Mass372.17
IUPAC Name5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCN(C)C)ccc2[nH]1
InChIInChI=1S/C18H21FN6O2/c1-11-8-12-14(24-11)4-5-15(16(12)19)27-18-13(17(20)21-10-22-18)9-23-26-7-6-25(2)3/h4-5,8-10,24H,6-7H2,1-3H3,(H2,20,21,22)/b23-9+
InChIKeyDNDRALHDYQVCAG-NUGSKGIGSA-N
XLogP2.69
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
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 5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The IUPAC name of 5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine (CID 23646060) is 5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine.
What is the SMILES notation for 5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The canonical SMILES for 5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCN(C)C)ccc2[nH]1.
What is the InChIKey of 5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
The InChIKey is DNDRALHDYQVCAG-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H21FN6O2/c1-11-8-12-14(24-11)4-5-15(16(12)19)27-18-13(17(20)21-10-22-18)9-23-26-7-6-25(2)3/h4-5,8-10,24H,6-7H2,1-3H3,(H2,20,21,22)/b23-9+.
What are the key properties of 5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine?
5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine has a molecular weight of 372.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(dimethylamino)ethoxyiminomethyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine is sourced from PubChem (CID 23646060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).