2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile

C22H24N6O2 — CID 90851687

IUPAC2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCCC(=O)N2CCCCC2)n1)c1nc2ccccc2o1
InChIInChI=1S/C22H24N6O2/c23-15-16(21-26-18-7-2-3-8-19(18)30-21)17-10-12-25-22(27-17)24-11-6-9-20(29)28-13-4-1-5-14-28/h2-3,7-8,10,12,16H,1,4-6,9,11,13-14H2,(H,24,25,27)
InChIKeyHEOSNOOMHMCMJZ-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.48
Rot. Bonds7

About 2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile

2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile (PubChem CID 90851687) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile
PubChem CID90851687
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCCC(=O)N2CCCCC2)n1)c1nc2ccccc2o1
InChIInChI=1S/C22H24N6O2/c23-15-16(21-26-18-7-2-3-8-19(18)30-21)17-10-12-25-22(27-17)24-11-6-9-20(29)28-13-4-1-5-14-28/h2-3,7-8,10,12,16H,1,4-6,9,11,13-14H2,(H,24,25,27)
InChIKeyHEOSNOOMHMCMJZ-UHFFFAOYSA-N
XLogP3.48
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile (CID 90851687) is 2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile is N#CC(c1ccnc(NCCCC(=O)N2CCCCC2)n1)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile?
The InChIKey is HEOSNOOMHMCMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c23-15-16(21-26-18-7-2-3-8-19(18)30-21)17-10-12-25-22(27-17)24-11-6-9-20(29)28-13-4-1-5-14-28/h2-3,7-8,10,12,16H,1,4-6,9,11,13-14H2,(H,24,25,27).
What are the key properties of 2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile?
2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile has a molecular weight of 404.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 90851687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).