N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide

C13H18Cl2N4O — CID 169179318

IUPACN'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide
SMILESC[C@@H](CC1(c2cc(Cl)nc(Cl)c2)COC1)N(C)/C=N\N
InChIInChI=1S/C13H18Cl2N4O/c1-9(19(2)8-17-16)5-13(6-20-7-13)10-3-11(14)18-12(15)4-10/h3-4,8-9H,5-7,16H2,1-2H3/b17-8-/t9-/m0/s1
InChIKeyJYBQXGFQTQLAIE-NRMZQKLJSA-N
MW317.22 g/mol
LogP2.27
Rot. Bonds5

About N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide

N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide (PubChem CID 169179318) has the molecular formula C13H18Cl2N4O and a molecular weight of 317.22 g/mol. Its IUPAC name is N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide
PubChem CID169179318
Molecular FormulaC13H18Cl2N4O
Molecular Weight317.22 g/mol
Exact Mass316.09
IUPAC NameN'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide
SMILESC[C@@H](CC1(c2cc(Cl)nc(Cl)c2)COC1)N(C)/C=N\N
InChIInChI=1S/C13H18Cl2N4O/c1-9(19(2)8-17-16)5-13(6-20-7-13)10-3-11(14)18-12(15)4-10/h3-4,8-9H,5-7,16H2,1-2H3/b17-8-/t9-/m0/s1
InChIKeyJYBQXGFQTQLAIE-NRMZQKLJSA-N
XLogP2.27
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 155190658
2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 169179377
2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 169179540
N'-amino-2-[3-[2-chloro-6-(ethylamino)-4-pyridinyl]oxetan-3-yl]-N-ethyl-N-methylethanimidamide
CID 169179703

Frequently Asked Questions

What is the IUPAC name of N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide?
The IUPAC name of N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide (CID 169179318) is N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide.
What is the SMILES notation for N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide?
The canonical SMILES for N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide is C[C@@H](CC1(c2cc(Cl)nc(Cl)c2)COC1)N(C)/C=N\N.
What is the InChIKey of N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide?
The InChIKey is JYBQXGFQTQLAIE-NRMZQKLJSA-N. The full InChI is InChI=1S/C13H18Cl2N4O/c1-9(19(2)8-17-16)5-13(6-20-7-13)10-3-11(14)18-12(15)4-10/h3-4,8-9H,5-7,16H2,1-2H3/b17-8-/t9-/m0/s1.
What are the key properties of N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide?
N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide has a molecular weight of 317.22 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide is sourced from PubChem (CID 169179318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).