N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine

C13H20ClN3O2 — CID 106300113

IUPACN-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NC2(CCl)CCOCC2)ncn1
InChIInChI=1S/C13H20ClN3O2/c1-2-5-19-12-8-11(15-10-16-12)17-13(9-14)3-6-18-7-4-13/h8,10H,2-7,9H2,1H3,(H,15,16,17)
InChIKeyCDIAGQNKNDRNMS-UHFFFAOYSA-N
MW285.78 g/mol
LogP2.47
Rot. Bonds6

About N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine

N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine (PubChem CID 106300113) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine
PubChem CID106300113
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NC2(CCl)CCOCC2)ncn1
InChIInChI=1S/C13H20ClN3O2/c1-2-5-19-12-8-11(15-10-16-12)17-13(9-14)3-6-18-7-4-13/h8,10H,2-7,9H2,1H3,(H,15,16,17)
InChIKeyCDIAGQNKNDRNMS-UHFFFAOYSA-N
XLogP2.47
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine (CID 106300113) is N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine is CCCOc1cc(NC2(CCl)CCOCC2)ncn1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine?
The InChIKey is CDIAGQNKNDRNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-2-5-19-12-8-11(15-10-16-12)17-13(9-14)3-6-18-7-4-13/h8,10H,2-7,9H2,1H3,(H,15,16,17).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine?
N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine has a molecular weight of 285.78 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-6-propoxypyrimidin-4-amine is sourced from PubChem (CID 106300113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).