1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea

C21H32N6O — CID 10548087

IUPAC1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
SMILESO=C(NCCN1CCN(c2ncccn2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32N6O/c28-20(25-21-13-16-10-17(14-21)12-18(11-16)15-21)24-4-5-26-6-8-27(9-7-26)19-22-2-1-3-23-19/h1-3,16-18H,4-15H2,(H2,24,25,28)
InChIKeyFFAYIKMJZHQVBI-UHFFFAOYSA-N
MW384.53 g/mol
LogP1.87
Rot. Bonds5

About 1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea

1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea (PubChem CID 10548087) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
PubChem CID10548087
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
SMILESO=C(NCCN1CCN(c2ncccn2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32N6O/c28-20(25-21-13-16-10-17(14-21)12-18(11-16)15-21)24-4-5-26-6-8-27(9-7-26)19-22-2-1-3-23-19/h1-3,16-18H,4-15H2,(H2,24,25,28)
InChIKeyFFAYIKMJZHQVBI-UHFFFAOYSA-N
XLogP1.87
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea (CID 10548087) is 1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea is O=C(NCCN1CCN(c2ncccn2)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea?
The InChIKey is FFAYIKMJZHQVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c28-20(25-21-13-16-10-17(14-21)12-18(11-16)15-21)24-4-5-26-6-8-27(9-7-26)19-22-2-1-3-23-19/h1-3,16-18H,4-15H2,(H2,24,25,28).
What are the key properties of 1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea?
1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea has a molecular weight of 384.53 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 10548087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).