N-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine

C10H15ClFN3 — CID 106141498

IUPACN-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine
SMILESCC(C)(CCCl)CNc1ncc(F)cn1
InChIInChI=1S/C10H15ClFN3/c1-10(2,3-4-11)7-15-9-13-5-8(12)6-14-9/h5-6H,3-4,7H2,1-2H3,(H,13,14,15)
InChIKeyMSTXGBVVKMDPOT-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.68
Rot. Bonds5

About N-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine

N-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine (PubChem CID 106141498) has the molecular formula C10H15ClFN3 and a molecular weight of 231.70 g/mol. Its IUPAC name is N-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine
PubChem CID106141498
Molecular FormulaC10H15ClFN3
Molecular Weight231.70 g/mol
Exact Mass231.09
IUPAC NameN-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine
SMILESCC(C)(CCCl)CNc1ncc(F)cn1
InChIInChI=1S/C10H15ClFN3/c1-10(2,3-4-11)7-15-9-13-5-8(12)6-14-9/h5-6H,3-4,7H2,1-2H3,(H,13,14,15)
InChIKeyMSTXGBVVKMDPOT-UHFFFAOYSA-N
XLogP2.68
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-chloro-2,2-dimethylbutyl)-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-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine?
The IUPAC name of N-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine (CID 106141498) is N-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine is CC(C)(CCCl)CNc1ncc(F)cn1.
What is the InChIKey of N-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine?
The InChIKey is MSTXGBVVKMDPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClFN3/c1-10(2,3-4-11)7-15-9-13-5-8(12)6-14-9/h5-6H,3-4,7H2,1-2H3,(H,13,14,15).
What are the key properties of N-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine?
N-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine has a molecular weight of 231.70 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,2-dimethylbutyl)-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 106141498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).