2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide

C18H23N7O — CID 111205580

IUPAC2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H23N7O/c1-19-17(22-14-16(26)23-15-6-3-2-4-7-15)24-10-12-25(13-11-24)18-20-8-5-9-21-18/h2-9H,10-14H2,1H3,(H,19,22)(H,23,26)
InChIKeyKWJTYFOBANCKSZ-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.81
Rot. Bonds4

About 2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide

2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide (PubChem CID 111205580) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide
PubChem CID111205580
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(\NCC(=O)Nc1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H23N7O/c1-19-17(22-14-16(26)23-15-6-3-2-4-7-15)24-10-12-25(13-11-24)18-20-8-5-9-21-18/h2-9H,10-14H2,1H3,(H,19,22)(H,23,26)
InChIKeyKWJTYFOBANCKSZ-UHFFFAOYSA-N
XLogP0.81
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide
CID 111207226
2-[[C-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-phenylacetamide
CID 111165421
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111205342
N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
CID 111205846
N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 111219946
N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide
CID 111206154
N-(3-fluorophenyl)-2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]acetamide
CID 110961227
N-(4-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111148741
2-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]sulfanyl-N-phenylacetamide
CID 39075960
N-methyl-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119130899
2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]-N-phenylacetamide
CID 111218395
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]-3-phenylurea
CID 135771598

Frequently Asked Questions

What is the IUPAC name of 2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide (CID 111205580) is 2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide is C/N=C(\NCC(=O)Nc1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide?
The InChIKey is KWJTYFOBANCKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-19-17(22-14-16(26)23-15-6-3-2-4-7-15)24-10-12-25(13-11-24)18-20-8-5-9-21-18/h2-9H,10-14H2,1H3,(H,19,22)(H,23,26).
What are the key properties of 2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide?
2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide has a molecular weight of 353.43 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]-N-phenylacetamide is sourced from PubChem (CID 111205580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).