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

C17H27N7O — CID 111205704

IUPACN-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H27N7O/c1-18-16(19-7-2-4-15(25)22-14-5-6-14)23-10-12-24(13-11-23)17-20-8-3-9-21-17/h3,8-9,14H,2,4-7,10-13H2,1H3,(H,18,19)(H,22,25)
InChIKeyJAEGFTREQHHTHE-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.23
Rot. Bonds6

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

N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide (PubChem CID 111205704) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
PubChem CID111205704
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC NameN-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
SMILESC/N=C(\NCCCC(=O)NC1CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H27N7O/c1-18-16(19-7-2-4-15(25)22-14-5-6-14)23-10-12-24(13-11-23)17-20-8-3-9-21-17/h3,8-9,14H,2,4-7,10-13H2,1H3,(H,18,19)(H,22,25)
InChIKeyJAEGFTREQHHTHE-UHFFFAOYSA-N
XLogP0.23
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.23
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-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111206186
N-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
CID 111205846
methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803
N-[3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propyl]benzamide
CID 111206154
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
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]benzamide
CID 111205342
2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111257101
N'-methyl-N-(4-morpholin-4-ylbutyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206857
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207263
N'-methyl-N-(3-pyrazol-1-ylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206750

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide (CID 111205704) is N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide is C/N=C(\NCCCC(=O)NC1CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide?
The InChIKey is JAEGFTREQHHTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-18-16(19-7-2-4-15(25)22-14-5-6-14)23-10-12-24(13-11-23)17-20-8-3-9-21-17/h3,8-9,14H,2,4-7,10-13H2,1H3,(H,18,19)(H,22,25).
What are the key properties of N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide?
N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide has a molecular weight of 345.45 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide is sourced from PubChem (CID 111205704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).