N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

C19H30IN7O — CID 111512351

IUPACN'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N\C)N2CCN(c3ncccn3)CC2)on1.I
InChIInChI=1S/C19H29N7O.HI/c1-4-15(5-2)17-13-16(27-24-17)14-23-18(20-3)25-9-11-26(12-10-25)19-21-7-6-8-22-19;/h6-8,13,15H,4-5,9-12,14H2,1-3H3,(H,20,23);1H
InChIKeyKYFGMYCUICVIIP-UHFFFAOYSA-N
MW499.40 g/mol
LogP2.88
Rot. Bonds6

About N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111512351) has the molecular formula C19H30IN7O and a molecular weight of 499.40 g/mol. Its IUPAC name is N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111512351
Molecular FormulaC19H30IN7O
Molecular Weight499.40 g/mol
Exact Mass499.16
IUPAC NameN'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
SMILESCCC(CC)c1cc(CN/C(=N\C)N2CCN(c3ncccn3)CC2)on1.I
InChIInChI=1S/C19H29N7O.HI/c1-4-15(5-2)17-13-16(27-24-17)14-23-18(20-3)25-9-11-26(12-10-25)19-21-7-6-8-22-19;/h6-8,13,15H,4-5,9-12,14H2,1-3H3,(H,20,23);1H
InChIKeyKYFGMYCUICVIIP-UHFFFAOYSA-N
XLogP2.88
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111511251
N'-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide
CID 111518385
2-[4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111517513
N',3-dimethyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111510756
N'-methyl-4-pyrimidin-2-yl-N-(1,3-thiazol-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119130747
2-methyl-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111587246
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111675745
N'-methyl-2-(2-methylphenyl)-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]morpholine-4-carboximidamide
CID 109481009
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111676187
N-[(4-bromophenyl)methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111977350
2-methyl-N-[2-[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111675459
N'-methyl-4-pyrimidin-2-yl-N-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111205229

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111512351) is N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is CCC(CC)c1cc(CN/C(=N\C)N2CCN(c3ncccn3)CC2)on1.I.
What is the InChIKey of N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is KYFGMYCUICVIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O.HI/c1-4-15(5-2)17-13-16(27-24-17)14-23-18(20-3)25-9-11-26(12-10-25)19-21-7-6-8-22-19;/h6-8,13,15H,4-5,9-12,14H2,1-3H3,(H,20,23);1H.
What are the key properties of N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 499.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111512351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).