N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine

C13H22ClN3O — CID 106142050

IUPACN-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine
SMILESCCOc1cc(NCC(C)(C)CCCCl)ncn1
InChIInChI=1S/C13H22ClN3O/c1-4-18-12-8-11(16-10-17-12)15-9-13(2,3)6-5-7-14/h8,10H,4-7,9H2,1-3H3,(H,15,16,17)
InChIKeyFFSIKUHFVWFGNL-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.33
Rot. Bonds8

About N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine

N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine (PubChem CID 106142050) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine
PubChem CID106142050
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine
SMILESCCOc1cc(NCC(C)(C)CCCCl)ncn1
InChIInChI=1S/C13H22ClN3O/c1-4-18-12-8-11(16-10-17-12)15-9-13(2,3)6-5-7-14/h8,10H,4-7,9H2,1-3H3,(H,15,16,17)
InChIKeyFFSIKUHFVWFGNL-UHFFFAOYSA-N
XLogP3.33
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-N-(4,4,4-trifluorobutyl)pyrimidin-4-amine
CID 113327797
N'-(6-methoxypyrimidin-4-yl)-2,2-dimethylpropane-1,3-diamine
CID 115366138
N-(2,2-dimethylheptyl)-6-hydrazinylpyrimidin-4-amine
CID 80926441
N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine
CID 106252726
6-ethoxy-N-(3-methylbutyl)pyrimidin-4-amine
CID 66325707
N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine
CID 106845025
N-[[1-(chloromethyl)cyclopentyl]methyl]-6-ethoxypyrimidin-4-amine
CID 113294686
N-(6-ethoxypyrazin-2-yl)-2,2-dimethylpentane-1,5-diamine
CID 114149316
(2R)-1-[(6-ethoxypyrimidin-4-yl)amino]-2-(5-methylfuran-2-yl)propan-2-ol
CID 99611279
N-(6-chlorohexyl)-6-methoxypyrimidin-4-amine
CID 107846090
6-ethoxy-N-[(1-methylcyclopropyl)methyl]pyrimidin-4-amine
CID 104917819
1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine
CID 66319691

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine?
The IUPAC name of N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine (CID 106142050) is N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine.
What is the SMILES notation for N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine?
The canonical SMILES for N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine is CCOc1cc(NCC(C)(C)CCCCl)ncn1.
What is the InChIKey of N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine?
The InChIKey is FFSIKUHFVWFGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-4-18-12-8-11(16-10-17-12)15-9-13(2,3)6-5-7-14/h8,10H,4-7,9H2,1-3H3,(H,15,16,17).
What are the key properties of N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine?
N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine has a molecular weight of 271.79 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine is sourced from PubChem (CID 106142050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).