3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile

C19H24N6O — CID 126944336

IUPAC3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(c3nccnc3C#N)CC2)cn1
InChIInChI=1S/C19H24N6O/c1-19(2,3)16-10-17(26)25(13-23-16)12-14-4-8-24(9-5-14)18-15(11-20)21-6-7-22-18/h6-7,10,13-14H,4-5,8-9,12H2,1-3H3
InChIKeyBCJSJKKYEUOILT-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.12
Rot. Bonds3

About 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile

3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 126944336) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile
PubChem CID126944336
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile
SMILESCC(C)(C)c1cc(=O)n(CC2CCN(c3nccnc3C#N)CC2)cn1
InChIInChI=1S/C19H24N6O/c1-19(2,3)16-10-17(26)25(13-23-16)12-14-4-8-24(9-5-14)18-15(11-20)21-6-7-22-18/h6-7,10,13-14H,4-5,8-9,12H2,1-3H3
InChIKeyBCJSJKKYEUOILT-UHFFFAOYSA-N
XLogP2.12
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile (CID 126944336) is 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile is CC(C)(C)c1cc(=O)n(CC2CCN(c3nccnc3C#N)CC2)cn1.
What is the InChIKey of 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is BCJSJKKYEUOILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-19(2,3)16-10-17(26)25(13-23-16)12-14-4-8-24(9-5-14)18-15(11-20)21-6-7-22-18/h6-7,10,13-14H,4-5,8-9,12H2,1-3H3.
What are the key properties of 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile?
3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 352.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-tert-butyl-6-oxopyrimidin-1-yl)methyl]piperidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 126944336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).