1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride

C22H36Cl2N6O — CID 45262441

IUPAC1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride
SMILESCl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H34N6O.2ClH/c29-21(26-22-14-17-11-18(15-22)13-19(12-17)16-22)25-5-2-6-27-7-9-28(10-8-27)20-23-3-1-4-24-20;;/h1,3-4,17-19H,2,5-16H2,(H2,25,26,29);2*1H
InChIKeySLPVWBPLZLIYON-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.10
Rot. Bonds6

About 1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride

1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride (PubChem CID 45262441) has the molecular formula C22H36Cl2N6O and a molecular weight of 471.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride
PubChem CID45262441
Molecular FormulaC22H36Cl2N6O
Molecular Weight471.48 g/mol
Exact Mass470.23
IUPAC Name1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride
SMILESCl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H34N6O.2ClH/c29-21(26-22-14-17-11-18(15-22)13-19(12-17)16-22)25-5-2-6-27-7-9-28(10-8-27)20-23-3-1-4-24-20;;/h1,3-4,17-19H,2,5-16H2,(H2,25,26,29);2*1H
InChIKeySLPVWBPLZLIYON-UHFFFAOYSA-N
XLogP3.10
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride?
The IUPAC name of 1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride (CID 45262441) is 1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride?
The canonical SMILES for 1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride is Cl.Cl.O=C(NCCCN1CCN(c2ncccn2)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride?
The InChIKey is SLPVWBPLZLIYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.2ClH/c29-21(26-22-14-17-11-18(15-22)13-19(12-17)16-22)25-5-2-6-27-7-9-28(10-8-27)20-23-3-1-4-24-20;;/h1,3-4,17-19H,2,5-16H2,(H2,25,26,29);2*1H.
What are the key properties of 1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride?
1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride has a molecular weight of 471.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea;dihydrochloride is sourced from PubChem (CID 45262441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).