N-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine

C16H22BrN3 — CID 66342762

IUPACN-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine
SMILESCC(Nc1ncncc1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22BrN3/c1-10(20-15-14(17)8-18-9-19-15)16-5-11-2-12(6-16)4-13(3-11)7-16/h8-13H,2-7H2,1H3,(H,18,19,20)
InChIKeyOONJZSFZEMORDH-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.26
Rot. Bonds3

About N-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine

N-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine (PubChem CID 66342762) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine
PubChem CID66342762
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC NameN-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine
SMILESCC(Nc1ncncc1Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22BrN3/c1-10(20-15-14(17)8-18-9-19-15)16-5-11-2-12(6-16)4-13(3-11)7-16/h8-13H,2-7H2,1H3,(H,18,19,20)
InChIKeyOONJZSFZEMORDH-UHFFFAOYSA-N
XLogP4.26
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine (CID 66342762) is N-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine is CC(Nc1ncncc1Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine?
The InChIKey is OONJZSFZEMORDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-10(20-15-14(17)8-18-9-19-15)16-5-11-2-12(6-16)4-13(3-11)7-16/h8-13H,2-7H2,1H3,(H,18,19,20).
What are the key properties of N-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine?
N-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine has a molecular weight of 336.28 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-5-bromopyrimidin-4-amine is sourced from PubChem (CID 66342762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).