5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine

C15H17N5O2 — CID 155130559

IUPAC5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine
SMILESCOc1cc(Oc2cnc(N)nc2N)c(C#CC(C)C)cn1
InChIInChI=1S/C15H17N5O2/c1-9(2)4-5-10-7-18-13(21-3)6-11(10)22-12-8-19-15(17)20-14(12)16/h6-9H,1-3H3,(H4,16,17,19,20)
InChIKeyVRKOHBFXAKWEQH-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.84
Rot. Bonds3

About 5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine

5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine (PubChem CID 155130559) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine
PubChem CID155130559
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine
SMILESCOc1cc(Oc2cnc(N)nc2N)c(C#CC(C)C)cn1
InChIInChI=1S/C15H17N5O2/c1-9(2)4-5-10-7-18-13(21-3)6-11(10)22-12-8-19-15(17)20-14(12)16/h6-9H,1-3H3,(H4,16,17,19,20)
InChIKeyVRKOHBFXAKWEQH-UHFFFAOYSA-N
XLogP1.84
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine (CID 155130559) is 5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine is COc1cc(Oc2cnc(N)nc2N)c(C#CC(C)C)cn1.
What is the InChIKey of 5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine?
The InChIKey is VRKOHBFXAKWEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-9(2)4-5-10-7-18-13(21-3)6-11(10)22-12-8-19-15(17)20-14(12)16/h6-9H,1-3H3,(H4,16,17,19,20).
What are the key properties of 5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine?
5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine has a molecular weight of 299.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-5-(3-methylbut-1-ynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 155130559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).