N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

C19H22N6O — CID 119147440

IUPACN'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC#CCOc1ccccc1C/N=C(\N)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H22N6O/c1-2-14-26-17-7-4-3-6-16(17)15-23-18(20)24-10-12-25(13-11-24)19-21-8-5-9-22-19/h1,3-9H,10-15H2,(H2,20,23)
InChIKeyXOJBKFFVSOWEFO-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.13
Rot. Bonds5

About N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide

N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (PubChem CID 119147440) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
PubChem CID119147440
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC NameN'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
SMILESC#CCOc1ccccc1C/N=C(\N)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H22N6O/c1-2-14-26-17-7-4-3-6-16(17)15-23-18(20)24-10-12-25(13-11-24)19-21-8-5-9-22-19/h1,3-9H,10-15H2,(H2,20,23)
InChIKeyXOJBKFFVSOWEFO-UHFFFAOYSA-N
XLogP1.13
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[(2-prop-2-ynoxyphenyl)methyl]-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-cyclobutyloxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119148017
N'-[(2-bromophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118180
4-pyrimidin-2-yl-N'-(quinolin-8-ylmethyl)piperazine-1-carboximidamide
CID 119120834
N'-[(2-methoxy-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119118449
N'-(pyridin-2-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119117111
N'-[(2-imidazol-1-ylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119119768
N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119118543
N'-[(5-fluoro-2-pyridinyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119164290
N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119148427
N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111810199
N'-[(2-prop-2-enoxyphenyl)methyl]piperidine-1-carboximidamide
CID 111810182
N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119145914

Frequently Asked Questions

What is the IUPAC name of N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide (CID 119147440) is N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is C#CCOc1ccccc1C/N=C(\N)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
The InChIKey is XOJBKFFVSOWEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-2-14-26-17-7-4-3-6-16(17)15-23-18(20)24-10-12-25(13-11-24)19-21-8-5-9-22-19/h1,3-9H,10-15H2,(H2,20,23).
What are the key properties of N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide?
N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide has a molecular weight of 350.43 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-prop-2-ynoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 119147440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).