5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine

C12H20BrN3O2 — CID 80861009

IUPAC5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine
SMILESCCCCOCCOc1nc(NCC)ncc1Br
InChIInChI=1S/C12H20BrN3O2/c1-3-5-6-17-7-8-18-11-10(13)9-15-12(16-11)14-4-2/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyNLHZVVLFCSLKNQ-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.87
Rot. Bonds9

About 5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine

5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine (PubChem CID 80861009) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine
PubChem CID80861009
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine
SMILESCCCCOCCOc1nc(NCC)ncc1Br
InChIInChI=1S/C12H20BrN3O2/c1-3-5-6-17-7-8-18-11-10(13)9-15-12(16-11)14-4-2/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyNLHZVVLFCSLKNQ-UHFFFAOYSA-N
XLogP2.87
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-ethyl-4-[3-(2-methoxyethoxy)propoxy]pyrimidin-2-amine
CID 103408326
3-[5-bromo-2-(ethylamino)pyrimidin-4-yl]oxypropan-1-ol
CID 80866531
5-bromo-4-(2-cyclopropylethoxy)-N-ethylpyrimidin-2-amine
CID 106207530
5-bromo-4-propoxy-N-propylpyrimidin-2-amine
CID 80865318
5-bromo-4-(2-methoxyethoxy)-N-propylpyrimidin-2-amine
CID 80858542
[5-bromo-4-[2-(3-methoxypropoxy)ethoxy]pyrimidin-2-yl]hydrazine
CID 103176581
(5-bromo-4-pentoxypyrimidin-2-yl)hydrazine
CID 80911741
3-[5-bromo-2-(propylamino)pyrimidin-4-yl]oxypropan-1-ol
CID 80865636
N-ethyl-4-[2-(2-methoxyethoxy)ethoxy]-5-methylpyrimidin-2-amine
CID 113427596
5-bromo-2-(2-butoxyethoxy)-4-methoxypyrimidine
CID 106999157
5-bromo-N-ethyl-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-amine
CID 80866160
5-bromo-4-N-(3-ethoxypropyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80773193

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine (CID 80861009) is 5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine is CCCCOCCOc1nc(NCC)ncc1Br.
What is the InChIKey of 5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine?
The InChIKey is NLHZVVLFCSLKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-3-5-6-17-7-8-18-11-10(13)9-15-12(16-11)14-4-2/h9H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine?
5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine has a molecular weight of 318.22 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-butoxyethoxy)-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 80861009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).