5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine

C22H21N5O — CID 10959648

IUPAC5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESNc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1Cc1ccccc1
InChIInChI=1S/C22H21N5O/c23-22-19(14-17-4-2-1-3-5-17)20(25-16-26-22)8-6-18-7-9-21(24-15-18)27-10-12-28-13-11-27/h1-5,7,9,15-16H,10-14H2,(H2,23,25,26)
InChIKeyODPJCEINZKGFRL-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.28
Rot. Bonds3

About 5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine

5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (PubChem CID 10959648) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
PubChem CID10959648
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESNc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1Cc1ccccc1
InChIInChI=1S/C22H21N5O/c23-22-19(14-17-4-2-1-3-5-17)20(25-16-26-22)8-6-18-7-9-21(24-15-18)27-10-12-28-13-11-27/h1-5,7,9,15-16H,10-14H2,(H2,23,25,26)
InChIKeyODPJCEINZKGFRL-UHFFFAOYSA-N
XLogP2.28
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The IUPAC name of 5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (CID 10959648) is 5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.
What is the SMILES notation for 5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The canonical SMILES for 5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The InChIKey is ODPJCEINZKGFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c23-22-19(14-17-4-2-1-3-5-17)20(25-16-26-22)8-6-18-7-9-21(24-15-18)27-10-12-28-13-11-27/h1-5,7,9,15-16H,10-14H2,(H2,23,25,26).
What are the key properties of 5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine has a molecular weight of 371.44 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is sourced from PubChem (CID 10959648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).