2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride

C18H18Cl2N6 — CID 90664992

IUPAC2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccnc(-c2cccc(-c3cc(/C(N)=N/[H])ccn3)c2)c1
InChIInChI=1S/C18H16N6.2ClH/c19-17(20)13-4-6-23-15(9-13)11-2-1-3-12(8-11)16-10-14(18(21)22)5-7-24-16;;/h1-10H,(H3,19,20)(H3,21,22);2*1H
InChIKeyMNRDYAWSCTUIQH-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.22
Rot. Bonds4

About 2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride

2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride (PubChem CID 90664992) has the molecular formula C18H18Cl2N6 and a molecular weight of 389.29 g/mol. Its IUPAC name is 2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride
PubChem CID90664992
Molecular FormulaC18H18Cl2N6
Molecular Weight389.29 g/mol
Exact Mass388.10
IUPAC Name2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccnc(-c2cccc(-c3cc(/C(N)=N/[H])ccn3)c2)c1
InChIInChI=1S/C18H16N6.2ClH/c19-17(20)13-4-6-23-15(9-13)11-2-1-3-12(8-11)16-10-14(18(21)22)5-7-24-16;;/h1-10H,(H3,19,20)(H3,21,22);2*1H
InChIKeyMNRDYAWSCTUIQH-UHFFFAOYSA-N
XLogP3.22
TPSA125.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride?
The IUPAC name of 2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride (CID 90664992) is 2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride?
The canonical SMILES for 2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccnc(-c2cccc(-c3cc(/C(N)=N/[H])ccn3)c2)c1.
What is the InChIKey of 2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride?
The InChIKey is MNRDYAWSCTUIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6.2ClH/c19-17(20)13-4-6-23-15(9-13)11-2-1-3-12(8-11)16-10-14(18(21)22)5-7-24-16;;/h1-10H,(H3,19,20)(H3,21,22);2*1H.
What are the key properties of 2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride?
2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride has a molecular weight of 389.29 g/mol, XLogP of 3.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-carbamimidoyl-2-pyridinyl)phenyl]pyridine-4-carboximidamide;dihydrochloride is sourced from PubChem (CID 90664992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).