2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol

C15H18N4O2 — CID 117224602

IUPAC2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol
SMILESOc1ccccc1Oc1cnc(N2CCCNCC2)nc1
InChIInChI=1S/C15H18N4O2/c20-13-4-1-2-5-14(13)21-12-10-17-15(18-11-12)19-8-3-6-16-7-9-19/h1-2,4-5,10-11,16,20H,3,6-9H2
InChIKeyFGZFATFMEVJBJG-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.77
Rot. Bonds3

About 2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol

2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol (PubChem CID 117224602) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol.

Molecular Properties

Compound Name2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol
PubChem CID117224602
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol
SMILESOc1ccccc1Oc1cnc(N2CCCNCC2)nc1
InChIInChI=1S/C15H18N4O2/c20-13-4-1-2-5-14(13)21-12-10-17-15(18-11-12)19-8-3-6-16-7-9-19/h1-2,4-5,10-11,16,20H,3,6-9H2
InChIKeyFGZFATFMEVJBJG-UHFFFAOYSA-N
XLogP1.77
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 10731942
1-[2-(2,3-Dihydro-1,4-benzodioxin-3-ylmethoxy)pyrimidin-4-yl]-1,4-diazepane
CID 172436214
5-(2-Fluorophenoxy)-2-piperazin-1-ylpyrimidine
CID 117224578
5-(4-Fluorophenoxy)-2-piperazin-1-ylpyrimidine
CID 117224583
N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]ethane-1,2-diamine
CID 117224521
N'-[5-(2-fluorophenoxy)pyrimidin-2-yl]ethane-1,2-diamine
CID 117224528
N'-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethane-1,2-diamine
CID 117224535
N'-[5-(3-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine
CID 117224549
N'-[5-(2-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine
CID 117224555
N'-[5-(4-fluorophenoxy)pyrimidin-2-yl]propane-1,3-diamine
CID 117224561
5-(3-Fluorophenoxy)-2-piperazin-1-ylpyrimidine
CID 117224573
1-[5-(3-Fluorophenoxy)pyrimidin-2-yl]-1,4-diazepane
CID 117224595

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol?
The IUPAC name of 2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol (CID 117224602) is 2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol.
What is the SMILES notation for 2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol?
The canonical SMILES for 2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol is Oc1ccccc1Oc1cnc(N2CCCNCC2)nc1.
What is the InChIKey of 2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol?
The InChIKey is FGZFATFMEVJBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c20-13-4-1-2-5-14(13)21-12-10-17-15(18-11-12)19-8-3-6-16-7-9-19/h1-2,4-5,10-11,16,20H,3,6-9H2.
What are the key properties of 2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol?
2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol has a molecular weight of 286.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]oxyphenol is sourced from PubChem (CID 117224602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).