N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine

C12H20ClN3O — CID 106252726

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine
SMILESCCC(CC)(CCl)CNc1cc(OC)ncn1
InChIInChI=1S/C12H20ClN3O/c1-4-12(5-2,7-13)8-14-10-6-11(17-3)16-9-15-10/h6,9H,4-5,7-8H2,1-3H3,(H,14,15,16)
InChIKeyYNWJWNPWAONTBD-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.94
Rot. Bonds7

About N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine

N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine (PubChem CID 106252726) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine
PubChem CID106252726
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine
SMILESCCC(CC)(CCl)CNc1cc(OC)ncn1
InChIInChI=1S/C12H20ClN3O/c1-4-12(5-2,7-13)8-14-10-6-11(17-3)16-9-15-10/h6,9H,4-5,7-8H2,1-3H3,(H,14,15,16)
InChIKeyYNWJWNPWAONTBD-UHFFFAOYSA-N
XLogP2.94
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.94
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

1-N-(6-methoxypyrimidin-4-yl)-2-methylpropane-1,2-diamine
CID 115303807
N'-(6-methoxypyrimidin-4-yl)-2,2-dimethylpropane-1,3-diamine
CID 115366138
1-[(6-methoxypyrimidin-4-yl)amino]-2-methylpentan-2-ol
CID 104917606
N-(4-chlorobutyl)-6-methoxypyrimidin-4-amine
CID 106845025
N-(6-chlorohexyl)-6-methoxypyrimidin-4-amine
CID 107846090
N'-(6-methoxypyrimidin-4-yl)propane-1,3-diamine
CID 66318519
N-(5-chloro-2,2-dimethylpentyl)-6-ethoxypyrimidin-4-amine
CID 106142050
N-(6-methoxypyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 66325776
N-[2-(4-chlorophenyl)ethyl]-6-methoxypyrimidin-4-amine
CID 66327633
N-[[1-(chloromethyl)cyclopentyl]methyl]-6-methoxypyrimidin-4-amine
CID 115363649
6-methoxy-N-pentan-3-ylpyrimidin-4-amine
CID 66325775
3-[(6-methoxypyrimidin-4-yl)amino]-2-methylpropan-1-ol
CID 66327238

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine (CID 106252726) is N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine is CCC(CC)(CCl)CNc1cc(OC)ncn1.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine?
The InChIKey is YNWJWNPWAONTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-4-12(5-2,7-13)8-14-10-6-11(17-3)16-9-15-10/h6,9H,4-5,7-8H2,1-3H3,(H,14,15,16).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine?
N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine has a molecular weight of 257.76 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 106252726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).