2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide

C17H21BrN4O — CID 129078641

IUPAC2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide
SMILESCC(C)c1ncncc1-c1cc(C(=O)NC(C)(C)C)cc(Br)n1
InChIInChI=1S/C17H21BrN4O/c1-10(2)15-12(8-19-9-20-15)13-6-11(7-14(18)21-13)16(23)22-17(3,4)5/h6-10H,1-5H3,(H,22,23)
InChIKeyKOWJVBWRVJRZLW-UHFFFAOYSA-N
MW377.29 g/mol
LogP3.95
Rot. Bonds3

About 2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide

2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide (PubChem CID 129078641) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide
PubChem CID129078641
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide
SMILESCC(C)c1ncncc1-c1cc(C(=O)NC(C)(C)C)cc(Br)n1
InChIInChI=1S/C17H21BrN4O/c1-10(2)15-12(8-19-9-20-15)13-6-11(7-14(18)21-13)16(23)22-17(3,4)5/h6-10H,1-5H3,(H,22,23)
InChIKeyKOWJVBWRVJRZLW-UHFFFAOYSA-N
XLogP3.95
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide (CID 129078641) is 2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide is CC(C)c1ncncc1-c1cc(C(=O)NC(C)(C)C)cc(Br)n1.
What is the InChIKey of 2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide?
The InChIKey is KOWJVBWRVJRZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-10(2)15-12(8-19-9-20-15)13-6-11(7-14(18)21-13)16(23)22-17(3,4)5/h6-10H,1-5H3,(H,22,23).
What are the key properties of 2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide?
2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide has a molecular weight of 377.29 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-tert-butyl-6-(4-propan-2-ylpyrimidin-5-yl)pyridine-4-carboxamide is sourced from PubChem (CID 129078641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).