N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine

C14H24ClN3 — CID 55032896

IUPACN-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine
SMILESCCC(C)N(CC)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C14H24ClN3/c1-6-11(5)18(7-2)13-9-16-14(10(3)4)17-12(13)8-15/h9-11H,6-8H2,1-5H3
InChIKeyBFEOWVBANQNZFT-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.96
Rot. Bonds6

About N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine

N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine (PubChem CID 55032896) has the molecular formula C14H24ClN3 and a molecular weight of 269.82 g/mol. Its IUPAC name is N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine.

Molecular Properties

Compound NameN-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine
PubChem CID55032896
Molecular FormulaC14H24ClN3
Molecular Weight269.82 g/mol
Exact Mass269.17
IUPAC NameN-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine
SMILESCCC(C)N(CC)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C14H24ClN3/c1-6-11(5)18(7-2)13-9-16-14(10(3)4)17-12(13)8-15/h9-11H,6-8H2,1-5H3
InChIKeyBFEOWVBANQNZFT-UHFFFAOYSA-N
XLogP3.96
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-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-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine?
The IUPAC name of N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine (CID 55032896) is N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine.
What is the SMILES notation for N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine?
The canonical SMILES for N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine is CCC(C)N(CC)c1cnc(C(C)C)nc1CCl.
What is the InChIKey of N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine?
The InChIKey is BFEOWVBANQNZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3/c1-6-11(5)18(7-2)13-9-16-14(10(3)4)17-12(13)8-15/h9-11H,6-8H2,1-5H3.
What are the key properties of N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine?
N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine has a molecular weight of 269.82 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(chloromethyl)-N-ethyl-2-propan-2-ylpyrimidin-5-amine is sourced from PubChem (CID 55032896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).