6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide

C26H21ClN6O4 — CID 174209321

About 6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide

6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide (PubChem CID 174209321) has the molecular formula C26H21ClN6O4 and a molecular weight of 516.95 g/mol. Its IUPAC name is 6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide.

Molecular Properties

• Compound Name: 6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide
• PubChem CID: 174209321
• Molecular Formula: C26H21ClN6O4
• Molecular Weight: 516.95 g/mol
• Exact Mass: 516.13
• IUPAC Name: 6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C(N)=NO)c2oc(-c3cccnc3)c(-c3cnoc3)c(=O)c2c1
• InChI: InChI=1S/C26H21ClN6O4/c1-13-8-17(14(2)31-19-5-6-20(27)32-22(19)26(28)33-35)25-18(9-13)23(34)21(16-11-30-36-12-16)24(37-25)15-4-3-7-29-10-15/h3-12,14,31,35H,1-2H3,(H2,28,33)
• InChIKey: XLVIRMUEUBVGSV-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 152.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.95
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide?

The IUPAC name of 6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide (CID 174209321) is 6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide.

What is the SMILES notation for 6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide?

The canonical SMILES for 6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide is Cc1cc(C(C)Nc2ccc(Cl)nc2C(N)=NO)c2oc(-c3cccnc3)c(-c3cnoc3)c(=O)c2c1.

What is the InChIKey of 6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide?

The InChIKey is XLVIRMUEUBVGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O4/c1-13-8-17(14(2)31-19-5-6-20(27)32-22(19)26(28)33-35)25-18(9-13)23(34)21(16-11-30-36-12-16)24(37-25)15-4-3-7-29-10-15/h3-12,14,31,35H,1-2H3,(H2,28,33).

What are the key properties of 6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide?

6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide has a molecular weight of 516.95 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N'-hydroxy-3-[1-[6-methyl-3-(1,2-oxazol-4-yl)-4-oxo-2-pyridin-3-ylchromen-8-yl]ethylamino]pyridine-2-carboximidamide is sourced from PubChem (CID 174209321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).