4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide

C23H28N6O2 — CID 11718719

IUPAC4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide
SMILESCNCCNc1nccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)n1
InChIInChI=1S/C23H28N6O2/c1-23(2,3)17-7-5-15(6-8-17)20(30)28-19-13-16(14-27-21(19)31)18-9-10-25-22(29-18)26-12-11-24-4/h5-10,13-14,24H,11-12H2,1-4H3,(H,27,31)(H,28,30)(H,25,26,29)
InChIKeyZAPCNKPFPRFYBG-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.01
Rot. Bonds7

About 4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide

4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide (PubChem CID 11718719) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide
PubChem CID11718719
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide
SMILESCNCCNc1nccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)n1
InChIInChI=1S/C23H28N6O2/c1-23(2,3)17-7-5-15(6-8-17)20(30)28-19-13-16(14-27-21(19)31)18-9-10-25-22(29-18)26-12-11-24-4/h5-10,13-14,24H,11-12H2,1-4H3,(H,27,31)(H,28,30)(H,25,26,29)
InChIKeyZAPCNKPFPRFYBG-UHFFFAOYSA-N
XLogP3.01
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide (CID 11718719) is 4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide is CNCCNc1nccc(-c2c[nH]c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)n1.
What is the InChIKey of 4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide?
The InChIKey is ZAPCNKPFPRFYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-23(2,3)17-7-5-15(6-8-17)20(30)28-19-13-16(14-27-21(19)31)18-9-10-25-22(29-18)26-12-11-24-4/h5-10,13-14,24H,11-12H2,1-4H3,(H,27,31)(H,28,30)(H,25,26,29).
What are the key properties of 4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide?
4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide has a molecular weight of 420.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-[2-[2-(methylamino)ethylamino]pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide is sourced from PubChem (CID 11718719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).