N-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine

C11H18ClN3O — CID 66317644

IUPACN-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine
SMILESCCC(CC)(CCl)Nc1cc(OC)ncn1
InChIInChI=1S/C11H18ClN3O/c1-4-11(5-2,7-12)15-9-6-10(16-3)14-8-13-9/h6,8H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyJMODFYXWZIBMRU-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.69
Rot. Bonds6

About N-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine

N-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine (PubChem CID 66317644) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine
PubChem CID66317644
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine
SMILESCCC(CC)(CCl)Nc1cc(OC)ncn1
InChIInChI=1S/C11H18ClN3O/c1-4-11(5-2,7-12)15-9-6-10(16-3)14-8-13-9/h6,8H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyJMODFYXWZIBMRU-UHFFFAOYSA-N
XLogP2.69
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.69
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-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine (CID 66317644) is N-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine is CCC(CC)(CCl)Nc1cc(OC)ncn1.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine?
The InChIKey is JMODFYXWZIBMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-4-11(5-2,7-12)15-9-6-10(16-3)14-8-13-9/h6,8H,4-5,7H2,1-3H3,(H,13,14,15).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine?
N-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine has a molecular weight of 243.74 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 66317644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).