4-butoxy-6-(chloromethyl)pyrimidin-2-amine

C9H14ClN3O — CID 54521493

IUPAC4-butoxy-6-(chloromethyl)pyrimidin-2-amine
SMILESCCCCOc1cc(CCl)nc(N)n1
InChIInChI=1S/C9H14ClN3O/c1-2-3-4-14-8-5-7(6-10)12-9(11)13-8/h5H,2-4,6H2,1H3,(H2,11,12,13)
InChIKeyYQDOIGMMTVPWQA-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.98
Rot. Bonds5

About 4-butoxy-6-(chloromethyl)pyrimidin-2-amine

4-butoxy-6-(chloromethyl)pyrimidin-2-amine (PubChem CID 54521493) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 4-butoxy-6-(chloromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-butoxy-6-(chloromethyl)pyrimidin-2-amine
PubChem CID54521493
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name4-butoxy-6-(chloromethyl)pyrimidin-2-amine
SMILESCCCCOc1cc(CCl)nc(N)n1
InChIInChI=1S/C9H14ClN3O/c1-2-3-4-14-8-5-7(6-10)12-9(11)13-8/h5H,2-4,6H2,1H3,(H2,11,12,13)
InChIKeyYQDOIGMMTVPWQA-UHFFFAOYSA-N
XLogP1.98
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-butoxyethoxy)-6-chloropyrimidin-2-amine
CID 80740016
6-butoxy-4-chloropyridin-2-amine
CID 58278129
6-butoxy-4-N-dodecylpyrimidine-2,4-diamine
CID 91022427
4-heptoxy-6-hydrazinylpyrimidin-2-amine
CID 80909546
4-(2-butoxyethoxy)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566154
4-chloro-6-[2-(methylamino)ethoxy]pyrimidin-2-amine
CID 122443307
4-chloro-6-(4-methylpentoxy)pyrimidin-2-amine
CID 80740148
sodium;butan-1-olate;6-butoxy-4-chloropyridin-2-amine;4,6-dichloropyridin-2-amine
CID 162242314
6-ethoxy-4-N-pentylpyrimidine-2,4-diamine
CID 91405018
4-chloro-6-(3-methylbutoxy)pyrimidin-2-amine
CID 80739777
2-(chloromethyl)-6-heptoxypyridine
CID 63446220
4-butoxy-2-(chloromethyl)quinoline
CID 63375315

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-6-(chloromethyl)pyrimidin-2-amine?
The IUPAC name of 4-butoxy-6-(chloromethyl)pyrimidin-2-amine (CID 54521493) is 4-butoxy-6-(chloromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-butoxy-6-(chloromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-butoxy-6-(chloromethyl)pyrimidin-2-amine is CCCCOc1cc(CCl)nc(N)n1.
What is the InChIKey of 4-butoxy-6-(chloromethyl)pyrimidin-2-amine?
The InChIKey is YQDOIGMMTVPWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-2-3-4-14-8-5-7(6-10)12-9(11)13-8/h5H,2-4,6H2,1H3,(H2,11,12,13).
What are the key properties of 4-butoxy-6-(chloromethyl)pyrimidin-2-amine?
4-butoxy-6-(chloromethyl)pyrimidin-2-amine has a molecular weight of 215.68 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-6-(chloromethyl)pyrimidin-2-amine is sourced from PubChem (CID 54521493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).