N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C16H27N7O — CID 122082011

IUPACN'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCN1CCCOCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H27N7O/c17-15(18-5-7-21-6-2-13-24-14-12-21)22-8-10-23(11-9-22)16-19-3-1-4-20-16/h1,3-4H,2,5-14H2,(H2,17,18)
InChIKeyGRMYYIUNTIZHTB-UHFFFAOYSA-N
MW333.44 g/mol
LogP-0.36
Rot. Bonds4

About N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 122082011) has the molecular formula C16H27N7O and a molecular weight of 333.44 g/mol. Its IUPAC name is N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID122082011
Molecular FormulaC16H27N7O
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC NameN'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESN/C(=N\CCN1CCCOCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H27N7O/c17-15(18-5-7-21-6-2-13-24-14-12-21)22-8-10-23(11-9-22)16-19-3-1-4-20-16/h1,3-4H,2,5-14H2,(H2,17,18)
InChIKeyGRMYYIUNTIZHTB-UHFFFAOYSA-N
XLogP-0.36
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide
CID 111062149
N'-[2-(4-hydroxyoxan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 120973143
4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111043439
N'-[(1-morpholin-4-ylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119117256
N'-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119119813
N'-[2-(3,5-difluorophenyl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119121003
N'-(2-morpholin-4-ylethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111024484
N'-[[(2R)-oxolan-2-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122097338
N'-(2-piperidin-1-ylethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111036881
N'-(2-phenylsulfanylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117550
N'-[2-(pyrazin-2-ylamino)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118712
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206858

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 122082011) is N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is N/C(=N\CCN1CCCOCC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is GRMYYIUNTIZHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O/c17-15(18-5-7-21-6-2-13-24-14-12-21)22-8-10-23(11-9-22)16-19-3-1-4-20-16/h1,3-4H,2,5-14H2,(H2,17,18).
What are the key properties of N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 333.44 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,4-oxazepan-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 122082011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).