N-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine

C11H17ClFN3 — CID 106252794

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine
SMILESCCC(CC)(CCl)CNc1ncc(F)cn1
InChIInChI=1S/C11H17ClFN3/c1-3-11(4-2,7-12)8-16-10-14-5-9(13)6-15-10/h5-6H,3-4,7-8H2,1-2H3,(H,14,15,16)
InChIKeyAZIDVBVKSOFVOB-UHFFFAOYSA-N
MW245.73 g/mol
LogP3.07
Rot. Bonds6

About N-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine

N-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine (PubChem CID 106252794) has the molecular formula C11H17ClFN3 and a molecular weight of 245.73 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine
PubChem CID106252794
Molecular FormulaC11H17ClFN3
Molecular Weight245.73 g/mol
Exact Mass245.11
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine
SMILESCCC(CC)(CCl)CNc1ncc(F)cn1
InChIInChI=1S/C11H17ClFN3/c1-3-11(4-2,7-12)8-16-10-14-5-9(13)6-15-10/h5-6H,3-4,7-8H2,1-2H3,(H,14,15,16)
InChIKeyAZIDVBVKSOFVOB-UHFFFAOYSA-N
XLogP3.07
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-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-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine (CID 106252794) is N-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine is CCC(CC)(CCl)CNc1ncc(F)cn1.
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine?
The InChIKey is AZIDVBVKSOFVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClFN3/c1-3-11(4-2,7-12)8-16-10-14-5-9(13)6-15-10/h5-6H,3-4,7-8H2,1-2H3,(H,14,15,16).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine?
N-[2-(chloromethyl)-2-ethylbutyl]-5-fluoropyrimidin-2-amine has a molecular weight of 245.73 g/mol, XLogP of 3.07, 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]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 106252794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).