4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile

C16H22N8O — CID 56706176

IUPAC4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCCn1c(CC2CCN(c3ncc(C#N)c(N)n3)CC2)nn(C)c1=O
InChIInChI=1S/C16H22N8O/c1-3-24-13(21-22(2)16(24)25)8-11-4-6-23(7-5-11)15-19-10-12(9-17)14(18)20-15/h10-11H,3-8H2,1-2H3,(H2,18,19,20)
InChIKeyCYWYVKWAOLGWRA-UHFFFAOYSA-N
MW342.41 g/mol
LogP0.30
Rot. Bonds4

About 4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile

4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 56706176) has the molecular formula C16H22N8O and a molecular weight of 342.41 g/mol. Its IUPAC name is 4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID56706176
Molecular FormulaC16H22N8O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCCn1c(CC2CCN(c3ncc(C#N)c(N)n3)CC2)nn(C)c1=O
InChIInChI=1S/C16H22N8O/c1-3-24-13(21-22(2)16(24)25)8-11-4-6-23(7-5-11)15-19-10-12(9-17)14(18)20-15/h10-11H,3-8H2,1-2H3,(H2,18,19,20)
InChIKeyCYWYVKWAOLGWRA-UHFFFAOYSA-N
XLogP0.30
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-amino-2-[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile
CID 138380855
4-ethyl-2-methyl-5-[(1-quinoxalin-2-ylpiperidin-4-yl)methyl]-1,2,4-triazol-3-one
CID 56719016
4-amino-2-[(3R)-3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 95222230
4-amino-2-[(3R)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 95219965
4-amino-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 168671812
4-ethyl-2-methyl-5-[[1-(2-pyridin-3-yloxyacetyl)piperidin-4-yl]methyl]-1,2,4-triazol-3-one
CID 56717110
4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one
CID 50983503
4-amino-2-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pyrimidine-5-carbonitrile
CID 131909287
ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate
CID 166395458
4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168710214
N-[[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;formic acid
CID 154913091
4-amino-2-(diethylamino)pyrimidine-5-carbonitrile
CID 2816412

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile (CID 56706176) is 4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile is CCn1c(CC2CCN(c3ncc(C#N)c(N)n3)CC2)nn(C)c1=O.
What is the InChIKey of 4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is CYWYVKWAOLGWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O/c1-3-24-13(21-22(2)16(24)25)8-11-4-6-23(7-5-11)15-19-10-12(9-17)14(18)20-15/h10-11H,3-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 342.41 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 56706176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).