5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine

C14H24ClN3 — CID 113387964

IUPAC5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine
SMILESCCC(CC)N(CC(C)C)c1ncc(CCl)cn1
InChIInChI=1S/C14H24ClN3/c1-5-13(6-2)18(10-11(3)4)14-16-8-12(7-15)9-17-14/h8-9,11,13H,5-7,10H2,1-4H3
InChIKeyCRTUAKVTWHCANL-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.87
Rot. Bonds7

About 5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine

5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine (PubChem CID 113387964) has the molecular formula C14H24ClN3 and a molecular weight of 269.82 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine
PubChem CID113387964
Molecular FormulaC14H24ClN3
Molecular Weight269.82 g/mol
Exact Mass269.17
IUPAC Name5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine
SMILESCCC(CC)N(CC(C)C)c1ncc(CCl)cn1
InChIInChI=1S/C14H24ClN3/c1-5-13(6-2)18(10-11(3)4)14-16-8-12(7-15)9-17-14/h8-9,11,13H,5-7,10H2,1-4H3
InChIKeyCRTUAKVTWHCANL-UHFFFAOYSA-N
XLogP3.87
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine?
The IUPAC name of 5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine (CID 113387964) is 5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine is CCC(CC)N(CC(C)C)c1ncc(CCl)cn1.
What is the InChIKey of 5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine?
The InChIKey is CRTUAKVTWHCANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3/c1-5-13(6-2)18(10-11(3)4)14-16-8-12(7-15)9-17-14/h8-9,11,13H,5-7,10H2,1-4H3.
What are the key properties of 5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine?
5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine has a molecular weight of 269.82 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylpyrimidin-2-amine is sourced from PubChem (CID 113387964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).