N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide

C17H30IN7O — CID 111208123

IUPACN-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C17H29N7O.HI/c1-4-14(2)22-15(25)6-9-21-16(18-3)23-10-12-24(13-11-23)17-19-7-5-8-20-17;/h5,7-8,14H,4,6,9-13H2,1-3H3,(H,18,21)(H,22,25);1H
InChIKeyKPWFPWVZPCIFFT-UHFFFAOYSA-N
MW475.38 g/mol
LogP1.10
Rot. Bonds6

About N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide (PubChem CID 111208123) has the molecular formula C17H30IN7O and a molecular weight of 475.38 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
PubChem CID111208123
Molecular FormulaC17H30IN7O
Molecular Weight475.38 g/mol
Exact Mass475.16
IUPAC NameN-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
SMILESCCC(C)NC(=O)CCN/C(=N\C)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C17H29N7O.HI/c1-4-14(2)22-15(25)6-9-21-16(18-3)23-10-12-24(13-11-23)17-19-7-5-8-20-17;/h5,7-8,14H,4,6,9-13H2,1-3H3,(H,18,21)(H,22,25);1H
InChIKeyKPWFPWVZPCIFFT-UHFFFAOYSA-N
XLogP1.10
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 51.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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N-(3,3-diphenylpropyl)-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
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N'-methyl-N-(3-propan-2-yloxypropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
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N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]pyrazine-2-carboxamide;hydroiodide
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N-butan-2-yl-3-[(1-pyrimidin-2-ylpiperidin-3-yl)carbamoylamino]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide (CID 111208123) is N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide is CCC(C)NC(=O)CCN/C(=N\C)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide?
The InChIKey is KPWFPWVZPCIFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O.HI/c1-4-14(2)22-15(25)6-9-21-16(18-3)23-10-12-24(13-11-23)17-19-7-5-8-20-17;/h5,7-8,14H,4,6,9-13H2,1-3H3,(H,18,21)(H,22,25);1H.
What are the key properties of N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111208123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).