1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

C17H28N6O2 — CID 51082770

IUPAC1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)NCC1CCOC1
InChIInChI=1S/C17H28N6O2/c24-17(21-13-15-3-12-25-14-15)20-6-2-7-22-8-10-23(11-9-22)16-18-4-1-5-19-16/h1,4-5,15H,2-3,6-14H2,(H2,20,21,24)
InChIKeyNNGAUYBVECSUSA-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.32
Rot. Bonds7

About 1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (PubChem CID 51082770) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
PubChem CID51082770
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)NCC1CCOC1
InChIInChI=1S/C17H28N6O2/c24-17(21-13-15-3-12-25-14-15)20-6-2-7-22-8-10-23(11-9-22)16-18-4-1-5-19-16/h1,4-5,15H,2-3,6-14H2,(H2,20,21,24)
InChIKeyNNGAUYBVECSUSA-UHFFFAOYSA-N
XLogP0.32
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (CID 51082770) is 1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is O=C(NCCCN1CCN(c2ncccn2)CC1)NCC1CCOC1.
What is the InChIKey of 1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The InChIKey is NNGAUYBVECSUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c24-17(21-13-15-3-12-25-14-15)20-6-2-7-22-8-10-23(11-9-22)16-18-4-1-5-19-16/h1,4-5,15H,2-3,6-14H2,(H2,20,21,24).
What are the key properties of 1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea has a molecular weight of 348.45 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 51082770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).