2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride

C18H19ClN6O3 — CID 11995223

IUPAC2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride
SMILESCl.[2H]c1nc(-c2ccc(-c3nc([2H])c(/C(N)=N\OC)c([2H])c3[2H])o2)c([2H])c([2H])c1/C(N)=N\OC
InChIInChI=1S/C18H18N6O3.ClH/c1-25-23-17(19)11-3-5-13(21-9-11)15-7-8-16(27-15)14-6-4-12(10-22-14)18(20)24-26-2;/h3-10H,1-2H3,(H2,19,23)(H2,20,24);1H/i3D,4D,5D,6D,9D,10D;
InChIKeyXLYUOXPFRBDONY-VJROGLTHSA-N
MW408.88 g/mol
LogP2.36
Rot. Bonds6

About 2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride

2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride (PubChem CID 11995223) has the molecular formula C18H19ClN6O3 and a molecular weight of 408.88 g/mol. Its IUPAC name is 2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride.

Molecular Properties

Compound Name2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride
PubChem CID11995223
Molecular FormulaC18H19ClN6O3
Molecular Weight408.88 g/mol
Exact Mass408.16
IUPAC Name2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride
SMILESCl.[2H]c1nc(-c2ccc(-c3nc([2H])c(/C(N)=N\OC)c([2H])c3[2H])o2)c([2H])c([2H])c1/C(N)=N\OC
InChIInChI=1S/C18H18N6O3.ClH/c1-25-23-17(19)11-3-5-13(21-9-11)15-7-8-16(27-15)14-6-4-12(10-22-14)18(20)24-26-2;/h3-10H,1-2H3,(H2,19,23)(H2,20,24);1H/i3D,4D,5D,6D,9D,10D;
InChIKeyXLYUOXPFRBDONY-VJROGLTHSA-N
XLogP2.36
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride?
The IUPAC name of 2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride (CID 11995223) is 2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride.
What is the SMILES notation for 2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride?
The canonical SMILES for 2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride is Cl.[2H]c1nc(-c2ccc(-c3nc([2H])c(/C(N)=N\OC)c([2H])c3[2H])o2)c([2H])c([2H])c1/C(N)=N\OC.
What is the InChIKey of 2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride?
The InChIKey is XLYUOXPFRBDONY-VJROGLTHSA-N. The full InChI is InChI=1S/C18H18N6O3.ClH/c1-25-23-17(19)11-3-5-13(21-9-11)15-7-8-16(27-15)14-6-4-12(10-22-14)18(20)24-26-2;/h3-10H,1-2H3,(H2,19,23)(H2,20,24);1H/i3D,4D,5D,6D,9D,10D;.
What are the key properties of 2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride?
2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride has a molecular weight of 408.88 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trideuterio-N'-methoxy-6-[5-[3,4,6-trideuterio-5-[(E)-N'-methoxycarbamimidoyl]-2-pyridinyl]furan-2-yl]pyridine-3-carboximidamide;hydrochloride is sourced from PubChem (CID 11995223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).