2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one

C20H28N4O2 — CID 72900149

IUPAC2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESN[C@H]1CCCN(C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)C1
InChIInChI=1S/C20H28N4O2/c21-15-2-1-3-24(11-15)18(26)16-10-22-19(23-17(16)25)20-7-12-4-13(8-20)6-14(5-12)9-20/h10,12-15H,1-9,11,21H2,(H,22,23,25)/t12?,13?,14?,15-,20?/m0/s1
InChIKeyKYBACYZTVRZLGT-XACAWQSSSA-N
MW356.47 g/mol
LogP1.80
Rot. Bonds2

About 2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one

2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 72900149) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID72900149
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESN[C@H]1CCCN(C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)C1
InChIInChI=1S/C20H28N4O2/c21-15-2-1-3-24(11-15)18(26)16-10-22-19(23-17(16)25)20-7-12-4-13(8-20)6-14(5-12)9-20/h10,12-15H,1-9,11,21H2,(H,22,23,25)/t12?,13?,14?,15-,20?/m0/s1
InChIKeyKYBACYZTVRZLGT-XACAWQSSSA-N
XLogP1.80
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one (CID 72900149) is 2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one is N[C@H]1CCCN(C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)C1.
What is the InChIKey of 2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is KYBACYZTVRZLGT-XACAWQSSSA-N. The full InChI is InChI=1S/C20H28N4O2/c21-15-2-1-3-24(11-15)18(26)16-10-22-19(23-17(16)25)20-7-12-4-13(8-20)6-14(5-12)9-20/h10,12-15H,1-9,11,21H2,(H,22,23,25)/t12?,13?,14?,15-,20?/m0/s1.
What are the key properties of 2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one?
2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 356.47 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-[(3S)-3-aminopiperidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 72900149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).