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

C17H28N6O2 — CID 51081506

IUPAC1-(oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)NCC1CCCO1
InChIInChI=1S/C17H28N6O2/c24-17(21-14-15-4-1-13-25-15)20-7-3-8-22-9-11-23(12-10-22)16-18-5-2-6-19-16/h2,5-6,15H,1,3-4,7-14H2,(H2,20,21,24)
InChIKeyHVIOZVZNUXMXSA-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.47
Rot. Bonds7

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

1-(oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (PubChem CID 51081506) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
PubChem CID51081506
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name1-(oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)NCC1CCCO1
InChIInChI=1S/C17H28N6O2/c24-17(21-14-15-4-1-13-25-15)20-7-3-8-22-9-11-23(12-10-22)16-18-5-2-6-19-16/h2,5-6,15H,1,3-4,7-14H2,(H2,20,21,24)
InChIKeyHVIOZVZNUXMXSA-UHFFFAOYSA-N
XLogP0.47
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 ≤ 50.47
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-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (CID 51081506) is 1-(oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is O=C(NCCCN1CCN(c2ncccn2)CC1)NCC1CCCO1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The InChIKey is HVIOZVZNUXMXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c24-17(21-14-15-4-1-13-25-15)20-7-3-8-22-9-11-23(12-10-22)16-18-5-2-6-19-16/h2,5-6,15H,1,3-4,7-14H2,(H2,20,21,24).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
1-(oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea has a molecular weight of 348.45 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 51081506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).