4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine

C15H15BrN4O — CID 58221748

IUPAC4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine
SMILESCOCCn1cc(-c2ccnc(N)n2)c2cc(Br)ccc21
InChIInChI=1S/C15H15BrN4O/c1-21-7-6-20-9-12(13-4-5-18-15(17)19-13)11-8-10(16)2-3-14(11)20/h2-5,8-9H,6-7H2,1H3,(H2,17,18,19)
InChIKeyORSFYVZNJYFHIP-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.09
Rot. Bonds4

About 4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine

4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine (PubChem CID 58221748) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine
PubChem CID58221748
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine
SMILESCOCCn1cc(-c2ccnc(N)n2)c2cc(Br)ccc21
InChIInChI=1S/C15H15BrN4O/c1-21-7-6-20-9-12(13-4-5-18-15(17)19-13)11-8-10(16)2-3-14(11)20/h2-5,8-9H,6-7H2,1H3,(H2,17,18,19)
InChIKeyORSFYVZNJYFHIP-UHFFFAOYSA-N
XLogP3.09
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine (CID 58221748) is 4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine is COCCn1cc(-c2ccnc(N)n2)c2cc(Br)ccc21.
What is the InChIKey of 4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine?
The InChIKey is ORSFYVZNJYFHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O/c1-21-7-6-20-9-12(13-4-5-18-15(17)19-13)11-8-10(16)2-3-14(11)20/h2-5,8-9H,6-7H2,1H3,(H2,17,18,19).
What are the key properties of 4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine?
4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine has a molecular weight of 347.22 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-(2-methoxyethyl)indol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 58221748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).