N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine

C13H22ClN3 — CID 107156052

IUPACN-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(NCC(Cl)CC(C)(C)C)n1
InChIInChI=1S/C13H22ClN3/c1-9-6-10(2)17-12(16-9)15-8-11(14)7-13(3,4)5/h6,11H,7-8H2,1-5H3,(H,15,16,17)
InChIKeyIXQPZBKJYBBHMV-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.55
Rot. Bonds4

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

N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine (PubChem CID 107156052) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine
PubChem CID107156052
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(NCC(Cl)CC(C)(C)C)n1
InChIInChI=1S/C13H22ClN3/c1-9-6-10(2)17-12(16-9)15-8-11(14)7-13(3,4)5/h6,11H,7-8H2,1-5H3,(H,15,16,17)
InChIKeyIXQPZBKJYBBHMV-UHFFFAOYSA-N
XLogP3.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

Analyze N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine (CID 107156052) is N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine is Cc1cc(C)nc(NCC(Cl)CC(C)(C)C)n1.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine?
The InChIKey is IXQPZBKJYBBHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-9-6-10(2)17-12(16-9)15-8-11(14)7-13(3,4)5/h6,11H,7-8H2,1-5H3,(H,15,16,17).
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine?
N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine has a molecular weight of 255.79 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4-dimethylpentyl)-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 107156052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).