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

C13H20ClN3O — CID 114170441

IUPACN-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine
SMILESCCCc1cc(NC2(CCl)CCOCC2)ncn1
InChIInChI=1S/C13H20ClN3O/c1-2-3-11-8-12(16-10-15-11)17-13(9-14)4-6-18-7-5-13/h8,10H,2-7,9H2,1H3,(H,15,16,17)
InChIKeyGGFADIJDHWWYCY-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.63
Rot. Bonds5

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

N-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine (PubChem CID 114170441) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine
PubChem CID114170441
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine
SMILESCCCc1cc(NC2(CCl)CCOCC2)ncn1
InChIInChI=1S/C13H20ClN3O/c1-2-3-11-8-12(16-10-15-11)17-13(9-14)4-6-18-7-5-13/h8,10H,2-7,9H2,1H3,(H,15,16,17)
InChIKeyGGFADIJDHWWYCY-UHFFFAOYSA-N
XLogP2.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 N-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine (CID 114170441) is N-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine is CCCc1cc(NC2(CCl)CCOCC2)ncn1.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine?
The InChIKey is GGFADIJDHWWYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-2-3-11-8-12(16-10-15-11)17-13(9-14)4-6-18-7-5-13/h8,10H,2-7,9H2,1H3,(H,15,16,17).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine?
N-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine has a molecular weight of 269.78 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-6-propylpyrimidin-4-amine is sourced from PubChem (CID 114170441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).