1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile

C21H26N4O2 — CID 70715613

IUPAC1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)CC1
InChIInChI=1S/C21H26N4O2/c22-11-13-1-3-25(4-2-13)19(27)17-12-23-20(24-18(17)26)21-8-14-5-15(9-21)7-16(6-14)10-21/h12-16H,1-10H2,(H,23,24,26)
InChIKeyLFHQBYVMVGVXBT-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.61
Rot. Bonds2

About 1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile

1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile (PubChem CID 70715613) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile
PubChem CID70715613
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)CC1
InChIInChI=1S/C21H26N4O2/c22-11-13-1-3-25(4-2-13)19(27)17-12-23-20(24-18(17)26)21-8-14-5-15(9-21)7-16(6-14)10-21/h12-16H,1-10H2,(H,23,24,26)
InChIKeyLFHQBYVMVGVXBT-UHFFFAOYSA-N
XLogP2.61
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile (CID 70715613) is 1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile is N#CC1CCN(C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)CC1.
What is the InChIKey of 1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile?
The InChIKey is LFHQBYVMVGVXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c22-11-13-1-3-25(4-2-13)19(27)17-12-23-20(24-18(17)26)21-8-14-5-15(9-21)7-16(6-14)10-21/h12-16H,1-10H2,(H,23,24,26).
What are the key properties of 1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile?
1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile has a molecular weight of 366.47 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)-6-oxo-1H-pyrimidine-5-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 70715613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).