2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one

C16H21N3O2 — CID 136769871

IUPAC2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one
SMILESCCOc1cncc(-c2nc(C(C)(C)C)[nH]c(=O)c2C)c1
InChIInChI=1S/C16H21N3O2/c1-6-21-12-7-11(8-17-9-12)13-10(2)14(20)19-15(18-13)16(3,4)5/h7-9H,6H2,1-5H3,(H,18,19,20)
InChIKeyCAWYBRGJGCFYHB-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.84
Rot. Bonds3

About 2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one

2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one (PubChem CID 136769871) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one
PubChem CID136769871
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one
SMILESCCOc1cncc(-c2nc(C(C)(C)C)[nH]c(=O)c2C)c1
InChIInChI=1S/C16H21N3O2/c1-6-21-12-7-11(8-17-9-12)13-10(2)14(20)19-15(18-13)16(3,4)5/h7-9H,6H2,1-5H3,(H,18,19,20)
InChIKeyCAWYBRGJGCFYHB-UHFFFAOYSA-N
XLogP2.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one (CID 136769871) is 2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one is CCOc1cncc(-c2nc(C(C)(C)C)[nH]c(=O)c2C)c1.
What is the InChIKey of 2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one?
The InChIKey is CAWYBRGJGCFYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-6-21-12-7-11(8-17-9-12)13-10(2)14(20)19-15(18-13)16(3,4)5/h7-9H,6H2,1-5H3,(H,18,19,20).
What are the key properties of 2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one?
2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one has a molecular weight of 287.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(5-ethoxy-3-pyridinyl)-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136769871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).