4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine

C15H24ClN3O — CID 62086726

IUPAC4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine
SMILESCCN(CC1CCCO1)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C15H24ClN3O/c1-4-19(10-12-6-5-7-20-12)14-9-17-15(11(2)3)18-13(14)8-16/h9,11-12H,4-8,10H2,1-3H3
InChIKeyWSQFGHFXGQMQFE-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.34
Rot. Bonds6

About 4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine

4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine (PubChem CID 62086726) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is 4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine
PubChem CID62086726
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine
SMILESCCN(CC1CCCO1)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C15H24ClN3O/c1-4-19(10-12-6-5-7-20-12)14-9-17-15(11(2)3)18-13(14)8-16/h9,11-12H,4-8,10H2,1-3H3
InChIKeyWSQFGHFXGQMQFE-UHFFFAOYSA-N
XLogP3.34
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine (CID 62086726) is 4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine is CCN(CC1CCCO1)c1cnc(C(C)C)nc1CCl.
What is the InChIKey of 4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine?
The InChIKey is WSQFGHFXGQMQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-4-19(10-12-6-5-7-20-12)14-9-17-15(11(2)3)18-13(14)8-16/h9,11-12H,4-8,10H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine?
4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine has a molecular weight of 297.83 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-ethyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-5-amine is sourced from PubChem (CID 62086726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).