N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C19H23ClN6O2 — CID 111207388

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H23ClN6O2/c1-21-18(25-5-7-26(8-6-25)19-22-3-2-4-23-19)24-13-14-11-15(20)17-16(12-14)27-9-10-28-17/h2-4,11-12H,5-10,13H2,1H3,(H,21,24)
InChIKeySMTMZDANNBAUNG-UHFFFAOYSA-N
MW402.89 g/mol
LogP1.80
Rot. Bonds3

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 111207388) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID111207388
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H23ClN6O2/c1-21-18(25-5-7-26(8-6-25)19-22-3-2-4-23-19)24-13-14-11-15(20)17-16(12-14)27-9-10-28-17/h2-4,11-12H,5-10,13H2,1H3,(H,21,24)
InChIKeySMTMZDANNBAUNG-UHFFFAOYSA-N
XLogP1.80
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 51.80
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'}

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302298
N'-methyl-4-pyrimidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111205746
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine
CID 110918695
N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111977350
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119114604
N'-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119130643
N'-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205880
N-[(3-fluoro-4-methylphenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206272
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206023
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208128
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207836
N'-methyl-4-pyrimidin-2-yl-N-[(4-thiomorpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111206643

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 111207388) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is SMTMZDANNBAUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c1-21-18(25-5-7-26(8-6-25)19-22-3-2-4-23-19)24-13-14-11-15(20)17-16(12-14)27-9-10-28-17/h2-4,11-12H,5-10,13H2,1H3,(H,21,24).
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 402.89 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111207388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).