2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one

C13H18N4O — CID 162646111

IUPAC2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2nc(C(C)(C)C)cc2C)n1
InChIInChI=1S/C13H18N4O/c1-8-6-11(18)15-12(14-8)17-9(2)7-10(16-17)13(3,4)5/h6-7H,1-5H3,(H,14,15,18)
InChIKeyPKHXZHSALZFSCT-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.87
Rot. Bonds1

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

2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 162646111) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID162646111
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-n2nc(C(C)(C)C)cc2C)n1
InChIInChI=1S/C13H18N4O/c1-8-6-11(18)15-12(14-8)17-9(2)7-10(16-17)13(3,4)5/h6-7H,1-5H3,(H,14,15,18)
InChIKeyPKHXZHSALZFSCT-UHFFFAOYSA-N
XLogP1.87
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one (CID 162646111) is 2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-n2nc(C(C)(C)C)cc2C)n1.
What is the InChIKey of 2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is PKHXZHSALZFSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-8-6-11(18)15-12(14-8)17-9(2)7-10(16-17)13(3,4)5/h6-7H,1-5H3,(H,14,15,18).
What are the key properties of 2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one?
2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 246.31 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5-methylpyrazol-1-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 162646111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).