5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine

C13H20ClN3O — CID 83183721

IUPAC5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine
SMILESCc1nc(N(C)CC2CCCOC2)ncc1CCl
InChIInChI=1S/C13H20ClN3O/c1-10-12(6-14)7-15-13(16-10)17(2)8-11-4-3-5-18-9-11/h7,11H,3-6,8-9H2,1-2H3
InChIKeyYOZFMPLYTNTNIQ-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.39
Rot. Bonds4

About 5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine

5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine (PubChem CID 83183721) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine
PubChem CID83183721
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine
SMILESCc1nc(N(C)CC2CCCOC2)ncc1CCl
InChIInChI=1S/C13H20ClN3O/c1-10-12(6-14)7-15-13(16-10)17(2)8-11-4-3-5-18-9-11/h7,11H,3-6,8-9H2,1-2H3
InChIKeyYOZFMPLYTNTNIQ-UHFFFAOYSA-N
XLogP2.39
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.39
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 5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine (CID 83183721) is 5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine is Cc1nc(N(C)CC2CCCOC2)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine?
The InChIKey is YOZFMPLYTNTNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-10-12(6-14)7-15-13(16-10)17(2)8-11-4-3-5-18-9-11/h7,11H,3-6,8-9H2,1-2H3.
What are the key properties of 5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine?
5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine has a molecular weight of 269.78 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N,4-dimethyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 83183721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).