N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine

C9H14ClN3O — CID 106845025

IUPACN-(4-chlorobutyl)-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NCCCCCl)ncn1
InChIInChI=1S/C9H14ClN3O/c1-14-9-6-8(12-7-13-9)11-5-3-2-4-10/h6-7H,2-5H2,1H3,(H,11,12,13)
InChIKeyDXWIPBITGXUKIM-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.92
Rot. Bonds6

About N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine

N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine (PubChem CID 106845025) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorobutyl)-6-methoxypyrimidin-4-amine
PubChem CID106845025
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC NameN-(4-chlorobutyl)-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NCCCCCl)ncn1
InChIInChI=1S/C9H14ClN3O/c1-14-9-6-8(12-7-13-9)11-5-3-2-4-10/h6-7H,2-5H2,1H3,(H,11,12,13)
InChIKeyDXWIPBITGXUKIM-UHFFFAOYSA-N
XLogP1.92
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.92
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

N-(6-chlorohexyl)-6-methoxypyrimidin-4-amine
CID 107846090
N'-(6-methoxypyrimidin-4-yl)propane-1,3-diamine
CID 66318519
N-(6-methoxypyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 66324958
N-(6-methoxypyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 66325776
6-methoxy-N-pent-3-ynylpyrimidin-4-amine
CID 116644427
N-[2-(4-chlorophenyl)ethyl]-6-methoxypyrimidin-4-amine
CID 66327633
6-methoxy-N-[2-(4-methoxyphenoxy)ethyl]pyrimidin-4-amine
CID 82453533
N-[2-(3,5-difluorophenyl)ethyl]-6-methoxypyrimidin-4-amine
CID 66324768
6-methoxy-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 66325980
6-methoxy-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine
CID 66326198
N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine
CID 106252726
1-N-(6-methoxypyrimidin-4-yl)-2-methylpropane-1,2-diamine
CID 115303807

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine?
The IUPAC name of N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine (CID 106845025) is N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine is COc1cc(NCCCCCl)ncn1.
What is the InChIKey of N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine?
The InChIKey is DXWIPBITGXUKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-14-9-6-8(12-7-13-9)11-5-3-2-4-10/h6-7H,2-5H2,1H3,(H,11,12,13).
What are the key properties of N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine?
N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine has a molecular weight of 215.68 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 106845025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).