5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine

C19H18N6O — CID 155124168

IUPAC5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine
SMILESCC(C)c1cnc(C#Cc2ccncc2)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C19H18N6O/c1-12(2)15-10-23-14(4-3-13-5-7-22-8-6-13)9-16(15)26-17-11-24-19(21)25-18(17)20/h5-12H,1-2H3,(H4,20,21,24,25)
InChIKeyVLXHZXIGOVJXCC-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.75
Rot. Bonds3

About 5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine

5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine (PubChem CID 155124168) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine
PubChem CID155124168
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine
SMILESCC(C)c1cnc(C#Cc2ccncc2)cc1Oc1cnc(N)nc1N
InChIInChI=1S/C19H18N6O/c1-12(2)15-10-23-14(4-3-13-5-7-22-8-6-13)9-16(15)26-17-11-24-19(21)25-18(17)20/h5-12H,1-2H3,(H4,20,21,24,25)
InChIKeyVLXHZXIGOVJXCC-UHFFFAOYSA-N
XLogP2.75
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.75
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-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine (CID 155124168) is 5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine is CC(C)c1cnc(C#Cc2ccncc2)cc1Oc1cnc(N)nc1N.
What is the InChIKey of 5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine?
The InChIKey is VLXHZXIGOVJXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-12(2)15-10-23-14(4-3-13-5-7-22-8-6-13)9-16(15)26-17-11-24-19(21)25-18(17)20/h5-12H,1-2H3,(H4,20,21,24,25).
What are the key properties of 5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine?
5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine has a molecular weight of 346.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-propan-2-yl-2-(2-pyridin-4-ylethynyl)-4-pyridinyl]oxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 155124168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).