4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine

C15H14BrFN4O2 — CID 58221346

IUPAC4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine
SMILESCOCCOc1cnc(N)nc1-c1c[nH]c2c(F)cc(Br)cc12
InChIInChI=1S/C15H14BrFN4O2/c1-22-2-3-23-12-7-20-15(18)21-14(12)10-6-19-13-9(10)4-8(16)5-11(13)17/h4-7,19H,2-3H2,1H3,(H2,18,20,21)
InChIKeyNDDQKTJMPMALIB-UHFFFAOYSA-N
MW381.21 g/mol
LogP3.13
Rot. Bonds5

About 4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine

4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine (PubChem CID 58221346) has the molecular formula C15H14BrFN4O2 and a molecular weight of 381.21 g/mol. Its IUPAC name is 4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine
PubChem CID58221346
Molecular FormulaC15H14BrFN4O2
Molecular Weight381.21 g/mol
Exact Mass380.03
IUPAC Name4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine
SMILESCOCCOc1cnc(N)nc1-c1c[nH]c2c(F)cc(Br)cc12
InChIInChI=1S/C15H14BrFN4O2/c1-22-2-3-23-12-7-20-15(18)21-14(12)10-6-19-13-9(10)4-8(16)5-11(13)17/h4-7,19H,2-3H2,1H3,(H2,18,20,21)
InChIKeyNDDQKTJMPMALIB-UHFFFAOYSA-N
XLogP3.13
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine?
The IUPAC name of 4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine (CID 58221346) is 4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine.
What is the SMILES notation for 4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine?
The canonical SMILES for 4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine is COCCOc1cnc(N)nc1-c1c[nH]c2c(F)cc(Br)cc12.
What is the InChIKey of 4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine?
The InChIKey is NDDQKTJMPMALIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4O2/c1-22-2-3-23-12-7-20-15(18)21-14(12)10-6-19-13-9(10)4-8(16)5-11(13)17/h4-7,19H,2-3H2,1H3,(H2,18,20,21).
What are the key properties of 4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine?
4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine has a molecular weight of 381.21 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-7-fluoro-1H-indol-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-amine is sourced from PubChem (CID 58221346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).