2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one

C20H28N4O2 — CID 72882106

IUPAC2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESNCC1CCN(C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)C1
InChIInChI=1S/C20H28N4O2/c21-9-12-1-2-24(11-12)18(26)16-10-22-19(23-17(16)25)20-6-13-3-14(7-20)5-15(4-13)8-20/h10,12-15H,1-9,11,21H2,(H,22,23,25)
InChIKeyAJDWOGQFNUPQED-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.66
Rot. Bonds3

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

2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 72882106) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID72882106
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESNCC1CCN(C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)C1
InChIInChI=1S/C20H28N4O2/c21-9-12-1-2-24(11-12)18(26)16-10-22-19(23-17(16)25)20-6-13-3-14(7-20)5-15(4-13)8-20/h10,12-15H,1-9,11,21H2,(H,22,23,25)
InChIKeyAJDWOGQFNUPQED-UHFFFAOYSA-N
XLogP1.66
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.66
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-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (CID 72882106) is 2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is NCC1CCN(C(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)C1.
What is the InChIKey of 2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is AJDWOGQFNUPQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c21-9-12-1-2-24(11-12)18(26)16-10-22-19(23-17(16)25)20-6-13-3-14(7-20)5-15(4-13)8-20/h10,12-15H,1-9,11,21H2,(H,22,23,25).
What are the key properties of 2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 356.47 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 72882106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).