2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide

C15H19ClN6O — CID 169179377

IUPAC2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CC1(c2cc(Cl)nc(NCCC#N)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C15H19ClN6O/c1-22(10-18)13(19)7-15(8-23-9-15)11-5-12(16)21-14(6-11)20-4-2-3-17/h5-6,10,18-19H,2,4,7-9H2,1H3,(H,20,21)/b18-10+,19-13-
InChIKeyKPAHNWJEHHHMJV-DBUPELKSSA-N
MW334.81 g/mol
LogP2.23
Rot. Bonds7

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

2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 169179377) has the molecular formula C15H19ClN6O and a molecular weight of 334.81 g/mol. Its IUPAC name is 2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

Compound Name2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
PubChem CID169179377
Molecular FormulaC15H19ClN6O
Molecular Weight334.81 g/mol
Exact Mass334.13
IUPAC Name2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CC1(c2cc(Cl)nc(NCCC#N)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C15H19ClN6O/c1-22(10-18)13(19)7-15(8-23-9-15)11-5-12(16)21-14(6-11)20-4-2-3-17/h5-6,10,18-19H,2,4,7-9H2,1H3,(H,20,21)/b18-10+,19-13-
InChIKeyKPAHNWJEHHHMJV-DBUPELKSSA-N
XLogP2.23
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The IUPAC name of 2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide (CID 169179377) is 2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide.
What is the SMILES notation for 2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The canonical SMILES for 2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cc(Cl)nc(NCCC#N)c2)COC1)N(C)/C=N/[H].
What is the InChIKey of 2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
The InChIKey is KPAHNWJEHHHMJV-DBUPELKSSA-N. The full InChI is InChI=1S/C15H19ClN6O/c1-22(10-18)13(19)7-15(8-23-9-15)11-5-12(16)21-14(6-11)20-4-2-3-17/h5-6,10,18-19H,2,4,7-9H2,1H3,(H,20,21)/b18-10+,19-13-.
What are the key properties of 2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide?
2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 334.81 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-6-(2-cyanoethylamino)-4-pyridinyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 169179377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).