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

C13H22ClN3 — CID 106252969

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine
SMILESCCC(CC)(CCl)CNc1cc(C)nc(C)n1
InChIInChI=1S/C13H22ClN3/c1-5-13(6-2,8-14)9-15-12-7-10(3)16-11(4)17-12/h7H,5-6,8-9H2,1-4H3,(H,15,16,17)
InChIKeyYIRCZKSQTKJPSE-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.55
Rot. Bonds6

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

N-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine (PubChem CID 106252969) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine
PubChem CID106252969
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine
SMILESCCC(CC)(CCl)CNc1cc(C)nc(C)n1
InChIInChI=1S/C13H22ClN3/c1-5-13(6-2,8-14)9-15-12-7-10(3)16-11(4)17-12/h7H,5-6,8-9H2,1-4H3,(H,15,16,17)
InChIKeyYIRCZKSQTKJPSE-UHFFFAOYSA-N
XLogP3.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(chloromethyl)-2-ethylbutyl]-6-ethyl-2-methylpyrimidin-4-amine
CID 106252837
1-N-(2,6-dimethylpyrimidin-4-yl)-2-ethylbutane-1,2-diamine
CID 115306257
1-N-(2,6-dimethylpyrimidin-4-yl)-2-methylpropane-1,2-diamine
CID 83619844
3-[(2,6-dimethylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 115427722
N-(4-methoxy-2,2-dimethylbutyl)-2,6-dimethylpyrimidin-4-amine
CID 113434162
2-N-(2,6-dimethylpyrimidin-4-yl)-2-methylbutane-1,2-diamine
CID 64551143
N-(2-chloroprop-2-enyl)-2,6-dimethylpyrimidin-4-amine
CID 115637255
N-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-amine
CID 65027153
4-N-(2,2-dimethylbutyl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 103466603
2-(2,2-dimethylbutylamino)-6-methylpyridine-4-carbonitrile
CID 103461768
2,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine
CID 60733823
N-(cyclopropylmethyl)-2,6-dimethylpyrimidin-4-amine
CID 60732015

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine (CID 106252969) is N-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine is CCC(CC)(CCl)CNc1cc(C)nc(C)n1.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine?
The InChIKey is YIRCZKSQTKJPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-5-13(6-2,8-14)9-15-12-7-10(3)16-11(4)17-12/h7H,5-6,8-9H2,1-4H3,(H,15,16,17).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine?
N-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine has a molecular weight of 255.79 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-2,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 106252969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).