2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H30IN7O — CID 111205227

IUPAC2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C17H29N7O.HI/c1-4-5-7-18-17(21-14-15(25)22(2)3)24-12-10-23(11-13-24)16-19-8-6-9-20-16;/h6,8-9H,4-5,7,10-14H2,1-3H3,(H,18,21);1H
InChIKeyGMRWCYUARJCFSM-UHFFFAOYSA-N
MW475.38 g/mol
LogP1.05
Rot. Bonds6

About 2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111205227) has the molecular formula C17H30IN7O and a molecular weight of 475.38 g/mol. Its IUPAC name is 2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111205227
Molecular FormulaC17H30IN7O
Molecular Weight475.38 g/mol
Exact Mass475.16
IUPAC Name2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C17H29N7O.HI/c1-4-5-7-18-17(21-14-15(25)22(2)3)24-12-10-23(11-13-24)16-19-8-6-9-20-16;/h6,8-9H,4-5,7,10-14H2,1-3H3,(H,18,21);1H
InChIKeyGMRWCYUARJCFSM-UHFFFAOYSA-N
XLogP1.05
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 51.05
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[propylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]acetamide
CID 110037519
2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048015
2-[[(2-methoxyethylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 111541262
2-[[[4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043193
2-[[butylamino-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111419850
N-[3-(dipropylamino)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111208170
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961770
methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252150
N,N-dimethyl-2-[[propylamino-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]acetamide
CID 110039147
N-ethyl-N'-hexyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207964
2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039156
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111205227) is 2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of 2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is GMRWCYUARJCFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O.HI/c1-4-5-7-18-17(21-14-15(25)22(2)3)24-12-10-23(11-13-24)16-19-8-6-9-20-16;/h6,8-9H,4-5,7,10-14H2,1-3H3,(H,18,21);1H.
What are the key properties of 2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111205227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).