4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine

C22H28N4O — CID 91459194

IUPAC4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine
SMILESCCCCc1cc(C#Cc2ccccc2)nc(NCCN2CCOCC2)n1
InChIInChI=1S/C22H28N4O/c1-2-3-9-20-18-21(11-10-19-7-5-4-6-8-19)25-22(24-20)23-12-13-26-14-16-27-17-15-26/h4-8,18H,2-3,9,12-17H2,1H3,(H,23,24,25)
InChIKeyPAIAJRUWHRXPGG-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.96
Rot. Bonds7

About 4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine

4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine (PubChem CID 91459194) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine
PubChem CID91459194
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine
SMILESCCCCc1cc(C#Cc2ccccc2)nc(NCCN2CCOCC2)n1
InChIInChI=1S/C22H28N4O/c1-2-3-9-20-18-21(11-10-19-7-5-4-6-8-19)25-22(24-20)23-12-13-26-14-16-27-17-15-26/h4-8,18H,2-3,9,12-17H2,1H3,(H,23,24,25)
InChIKeyPAIAJRUWHRXPGG-UHFFFAOYSA-N
XLogP2.96
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine?
The IUPAC name of 4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine (CID 91459194) is 4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine.
What is the SMILES notation for 4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine?
The canonical SMILES for 4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine is CCCCc1cc(C#Cc2ccccc2)nc(NCCN2CCOCC2)n1.
What is the InChIKey of 4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine?
The InChIKey is PAIAJRUWHRXPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-2-3-9-20-18-21(11-10-19-7-5-4-6-8-19)25-22(24-20)23-12-13-26-14-16-27-17-15-26/h4-8,18H,2-3,9,12-17H2,1H3,(H,23,24,25).
What are the key properties of 4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine?
4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine has a molecular weight of 364.49 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(2-morpholin-4-ylethyl)-6-(2-phenylethynyl)pyrimidin-2-amine is sourced from PubChem (CID 91459194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).