2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide

C12H14Cl2N4O — CID 169179540

IUPAC2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CC1(c2cc(Cl)nc(Cl)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C12H14Cl2N4O/c1-18(7-15)11(16)4-12(5-19-6-12)8-2-9(13)17-10(14)3-8/h2-3,7,15-16H,4-6H2,1H3/b15-7+,16-11-
InChIKeyJAWTXIGUIMDIBH-VUVVSEGISA-N
MW301.18 g/mol
LogP2.56
Rot. Bonds4

About 2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide

2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 169179540) has the molecular formula C12H14Cl2N4O and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

Compound Name2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
PubChem CID169179540
Molecular FormulaC12H14Cl2N4O
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CC1(c2cc(Cl)nc(Cl)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C12H14Cl2N4O/c1-18(7-15)11(16)4-12(5-19-6-12)8-2-9(13)17-10(14)3-8/h2-3,7,15-16H,4-6H2,1H3/b15-7+,16-11-
InChIKeyJAWTXIGUIMDIBH-VUVVSEGISA-N
XLogP2.56
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dichloro-4-(3-prop-2-enyloxetan-3-yl)pyridine
CID 155190648
3-[[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 155190658
2-[1-(2,6-dichloro-4-pyridinyl)cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 164869294
N'-amino-N-[(2S)-1-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]propan-2-yl]-N-methylmethanimidamide
CID 169179318
2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 169179377
2-[3-(2-chloro-6-ethylsulfanyl-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 169179414
N'-amino-2-[3-[2-chloro-6-(ethylamino)-4-pyridinyl]oxetan-3-yl]-N-ethyl-N-methylethanimidamide
CID 169179703
O-{[1-(2,6-dichloropyridin-4-yl)cyclopropyl]methyl}hydroxylamine
CID 165740379
O-[2-(2,6-dichloropyridin-4-yl)-2-methylpropyl]hydroxylamine
CID 165796942

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The IUPAC name of 2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide (CID 169179540) is 2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide.
What is the SMILES notation for 2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The canonical SMILES for 2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cc(Cl)nc(Cl)c2)COC1)N(C)/C=N/[H].
What is the InChIKey of 2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The InChIKey is JAWTXIGUIMDIBH-VUVVSEGISA-N. The full InChI is InChI=1S/C12H14Cl2N4O/c1-18(7-15)11(16)4-12(5-19-6-12)8-2-9(13)17-10(14)3-8/h2-3,7,15-16H,4-6H2,1H3/b15-7+,16-11-.
What are the key properties of 2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 301.18 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dichloro-4-pyridinyl)oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 169179540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).