4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine

C11H16N4O — CID 106233119

IUPAC4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine
SMILESC#CC(CCC)Nc1cc(OC)nc(N)n1
InChIInChI=1S/C11H16N4O/c1-4-6-8(5-2)13-9-7-10(16-3)15-11(12)14-9/h2,7-8H,4,6H2,1,3H3,(H3,12,13,14,15)
InChIKeyGKEGBLOVVUZPEB-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.28
Rot. Bonds5

About 4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine

4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine (PubChem CID 106233119) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine
PubChem CID106233119
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine
SMILESC#CC(CCC)Nc1cc(OC)nc(N)n1
InChIInChI=1S/C11H16N4O/c1-4-6-8(5-2)13-9-7-10(16-3)15-11(12)14-9/h2,7-8H,4,6H2,1,3H3,(H3,12,13,14,15)
InChIKeyGKEGBLOVVUZPEB-UHFFFAOYSA-N
XLogP1.28
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine?
The IUPAC name of 4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine (CID 106233119) is 4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine?
The canonical SMILES for 4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine is C#CC(CCC)Nc1cc(OC)nc(N)n1.
What is the InChIKey of 4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine?
The InChIKey is GKEGBLOVVUZPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-4-6-8(5-2)13-9-7-10(16-3)15-11(12)14-9/h2,7-8H,4,6H2,1,3H3,(H3,12,13,14,15).
What are the key properties of 4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine?
4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine has a molecular weight of 220.28 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine is sourced from PubChem (CID 106233119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).