N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine

C11H15N3O — CID 106231578

IUPACN-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine
SMILESC#CC(CCC)Nc1cc(OC)ncn1
InChIInChI=1S/C11H15N3O/c1-4-6-9(5-2)14-10-7-11(15-3)13-8-12-10/h2,7-9H,4,6H2,1,3H3,(H,12,13,14)
InChIKeyNHGSORTVIVKUNN-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.70
Rot. Bonds5

About N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine

N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine (PubChem CID 106231578) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine
PubChem CID106231578
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC NameN-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine
SMILESC#CC(CCC)Nc1cc(OC)ncn1
InChIInChI=1S/C11H15N3O/c1-4-6-9(5-2)14-10-7-11(15-3)13-8-12-10/h2,7-9H,4,6H2,1,3H3,(H,12,13,14)
InChIKeyNHGSORTVIVKUNN-UHFFFAOYSA-N
XLogP1.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine?
The IUPAC name of N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine (CID 106231578) is N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine is C#CC(CCC)Nc1cc(OC)ncn1.
What is the InChIKey of N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine?
The InChIKey is NHGSORTVIVKUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-4-6-9(5-2)14-10-7-11(15-3)13-8-12-10/h2,7-9H,4,6H2,1,3H3,(H,12,13,14).
What are the key properties of N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine?
N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine has a molecular weight of 205.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 106231578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).