4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile

C22H25N5O — CID 136991293

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile
SMILESCC(C)(C)C#Cc1c(-c2ccc(C#N)cc2)nc(N2CCC(N)CC2)[nH]c1=O
InChIInChI=1S/C22H25N5O/c1-22(2,3)11-8-18-19(16-6-4-15(14-23)5-7-16)25-21(26-20(18)28)27-12-9-17(24)10-13-27/h4-7,17H,9-10,12-13,24H2,1-3H3,(H,25,26,28)
InChIKeyZNXFDHKWTAJQJR-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.63
Rot. Bonds2

About 4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile (PubChem CID 136991293) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile
PubChem CID136991293
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile
SMILESCC(C)(C)C#Cc1c(-c2ccc(C#N)cc2)nc(N2CCC(N)CC2)[nH]c1=O
InChIInChI=1S/C22H25N5O/c1-22(2,3)11-8-18-19(16-6-4-15(14-23)5-7-16)25-21(26-20(18)28)27-12-9-17(24)10-13-27/h4-7,17H,9-10,12-13,24H2,1-3H3,(H,25,26,28)
InChIKeyZNXFDHKWTAJQJR-UHFFFAOYSA-N
XLogP2.63
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile (CID 136991293) is 4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile is CC(C)(C)C#Cc1c(-c2ccc(C#N)cc2)nc(N2CCC(N)CC2)[nH]c1=O.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile?
The InChIKey is ZNXFDHKWTAJQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-22(2,3)11-8-18-19(16-6-4-15(14-23)5-7-16)25-21(26-20(18)28)27-12-9-17(24)10-13-27/h4-7,17H,9-10,12-13,24H2,1-3H3,(H,25,26,28).
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile has a molecular weight of 375.48 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 136991293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).