6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine

C9H12N4O — CID 106795434

IUPAC6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine
SMILESC#CC(C)Oc1cc(NC)nc(N)n1
InChIInChI=1S/C9H12N4O/c1-4-6(2)14-8-5-7(11-3)12-9(10)13-8/h1,5-6H,2-3H3,(H3,10,11,12,13)
InChIKeyGPRSCWXUVAUADM-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.50
Rot. Bonds3

About 6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine

6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine (PubChem CID 106795434) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine
PubChem CID106795434
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine
SMILESC#CC(C)Oc1cc(NC)nc(N)n1
InChIInChI=1S/C9H12N4O/c1-4-6(2)14-8-5-7(11-3)12-9(10)13-8/h1,5-6H,2-3H3,(H3,10,11,12,13)
InChIKeyGPRSCWXUVAUADM-UHFFFAOYSA-N
XLogP0.50
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-methyl-6-(3-methylbutoxy)pyrimidine-2,4-diamine
CID 80858428
(6-but-3-yn-2-yloxy-2-phenylpyrimidin-4-yl)hydrazine
CID 106795688
6-but-3-yn-2-yloxy-N-ethyl-2-propan-2-ylpyrimidin-4-amine
CID 106795289
[6-but-3-yn-2-yloxy-4-(trifluoromethyl)-2-pyridinyl]hydrazine
CID 106795721
6-[chloro(difluoro)methoxy]-4-N-methylpyrimidine-2,4-diamine
CID 23358647
4-but-3-yn-2-yloxy-6-chloro-2-methylpyrimidine
CID 106794793
4-N-methyl-6-(2-methylbutan-2-yloxy)pyrimidine-2,4-diamine
CID 80861815
4-N-(1-ethoxypropan-2-yl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80813392
6-[2-(dimethylamino)ethoxy]-4-N-methylpyrimidine-2,4-diamine
CID 46705525
4-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 56899228
6-(4-bromo-3,5-dimethylphenoxy)-4-N-methylpyrimidine-2,4-diamine
CID 107727385
6-[2-(dimethylamino)-2-methylpropoxy]-4-N-methylpyrimidine-2,4-diamine
CID 80878392

Frequently Asked Questions

What is the IUPAC name of 6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine (CID 106795434) is 6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine is C#CC(C)Oc1cc(NC)nc(N)n1.
What is the InChIKey of 6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is GPRSCWXUVAUADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-4-6(2)14-8-5-7(11-3)12-9(10)13-8/h1,5-6H,2-3H3,(H3,10,11,12,13).
What are the key properties of 6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine?
6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 192.22 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-yn-2-yloxy-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 106795434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).