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

C16H25N7O — CID 111206186

IUPACN-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(\NCCNC(=O)C1CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H25N7O/c1-17-15(21-8-7-18-14(24)13-3-4-13)22-9-11-23(12-10-22)16-19-5-2-6-20-16/h2,5-6,13H,3-4,7-12H2,1H3,(H,17,21)(H,18,24)
InChIKeyCDMZNZQRAPMPPU-UHFFFAOYSA-N
MW331.42 g/mol
LogP-0.30
Rot. Bonds5

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

N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111206186) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111206186
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC NameN-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(\NCCNC(=O)C1CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H25N7O/c1-17-15(21-8-7-18-14(24)13-3-4-13)22-9-11-23(12-10-22)16-19-5-2-6-20-16/h2,5-6,13H,3-4,7-12H2,1H3,(H,17,21)(H,18,24)
InChIKeyCDMZNZQRAPMPPU-UHFFFAOYSA-N
XLogP-0.30
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
CID 111205704
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111205342
N-(cyclopropylmethyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205321
N-propyl-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3224206
N-[3-(dipropylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208170
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]pyrazine-2-carboxamide
CID 119130742
N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide
CID 111206154
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]pyrazine-2-carboxamide;hydroiodide
CID 119130741
methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803
N'-methyl-N-[(4-methylcyclohexyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205460
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206858
N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111208123

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111206186) is N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide is C/N=C(\NCCNC(=O)C1CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is CDMZNZQRAPMPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-17-15(21-8-7-18-14(24)13-3-4-13)22-9-11-23(12-10-22)16-19-5-2-6-20-16/h2,5-6,13H,3-4,7-12H2,1H3,(H,17,21)(H,18,24).
What are the key properties of N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 331.42 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111206186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).