6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one

C18H25N5O2 — CID 126944613

IUPAC6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(c3ncc[nH]c3=O)CC2)cn1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)14-10-15(24)23(12-21-14)11-13-4-8-22(9-5-13)16-17(25)20-7-6-19-16/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H,20,25)
InChIKeyMKUHRNJBTLBAGF-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.54
Rot. Bonds3

About 6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one

6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 126944613) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID126944613
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(c3ncc[nH]c3=O)CC2)cn1
InChIInChI=1S/C18H25N5O2/c1-18(2,3)14-10-15(24)23(12-21-14)11-13-4-8-22(9-5-13)16-17(25)20-7-6-19-16/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H,20,25)
InChIKeyMKUHRNJBTLBAGF-UHFFFAOYSA-N
XLogP1.54
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one (CID 126944613) is 6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one is CC(C)(C)c1cc(=O)n(CC2CCN(c3ncc[nH]c3=O)CC2)cn1.
What is the InChIKey of 6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is MKUHRNJBTLBAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-18(2,3)14-10-15(24)23(12-21-14)11-13-4-8-22(9-5-13)16-17(25)20-7-6-19-16/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3,(H,20,25).
What are the key properties of 6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one?
6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 343.43 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 126944613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).