4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine

C20H15N5O2 — CID 118723235

IUPAC4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine
SMILESCOc1cc(C#Cc2ccc(C#CCOc3cccnc3)cn2)nc(N)n1
InChIInChI=1S/C20H15N5O2/c1-26-19-12-17(24-20(21)25-19)9-8-16-7-6-15(13-23-16)4-3-11-27-18-5-2-10-22-14-18/h2,5-7,10,12-14H,11H2,1H3,(H2,21,24,25)
InChIKeyVEIOYCKMYTYSRP-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.69
Rot. Bonds3

About 4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine

4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine (PubChem CID 118723235) has the molecular formula C20H15N5O2 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine
PubChem CID118723235
Molecular FormulaC20H15N5O2
Molecular Weight357.37 g/mol
Exact Mass357.12
IUPAC Name4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine
SMILESCOc1cc(C#Cc2ccc(C#CCOc3cccnc3)cn2)nc(N)n1
InChIInChI=1S/C20H15N5O2/c1-26-19-12-17(24-20(21)25-19)9-8-16-7-6-15(13-23-16)4-3-11-27-18-5-2-10-22-14-18/h2,5-7,10,12-14H,11H2,1H3,(H2,21,24,25)
InChIKeyVEIOYCKMYTYSRP-UHFFFAOYSA-N
XLogP1.69
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
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 4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine?
The IUPAC name of 4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine (CID 118723235) is 4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine.
What is the SMILES notation for 4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine?
The canonical SMILES for 4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine is COc1cc(C#Cc2ccc(C#CCOc3cccnc3)cn2)nc(N)n1.
What is the InChIKey of 4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine?
The InChIKey is VEIOYCKMYTYSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2/c1-26-19-12-17(24-20(21)25-19)9-8-16-7-6-15(13-23-16)4-3-11-27-18-5-2-10-22-14-18/h2,5-7,10,12-14H,11H2,1H3,(H2,21,24,25).
What are the key properties of 4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine?
4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine has a molecular weight of 357.37 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine is sourced from PubChem (CID 118723235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).