N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide

C24H23N7O6S — CID 135550517

About N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide

N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide (PubChem CID 135550517) has the molecular formula C24H23N7O6S and a molecular weight of 537.56 g/mol. Its IUPAC name is N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide.

Molecular Properties

• Compound Name: N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide
• PubChem CID: 135550517
• Molecular Formula: C24H23N7O6S
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.14
• IUPAC Name: N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(/C(N)=N/O)c2)nc1OC
• InChI: InChI=1S/C24H23N7O6S/c1-14-8-9-19(27-13-14)38(33,34)31-23-20(37-18-7-5-4-6-17(18)35-2)24(36-3)29-22(28-23)15-10-11-26-16(12-15)21(25)30-32/h4-13,32H,1-3H3,(H2,25,30)(H,28,29,31)
• InChIKey: JVISYACOKHFQLD-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 184.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide?

The IUPAC name of N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide (CID 135550517) is N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide.

What is the SMILES notation for N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide?

The canonical SMILES for N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(/C(N)=N/O)c2)nc1OC.

What is the InChIKey of N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide?

The InChIKey is JVISYACOKHFQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O6S/c1-14-8-9-19(27-13-14)38(33,34)31-23-20(37-18-7-5-4-6-17(18)35-2)24(36-3)29-22(28-23)15-10-11-26-16(12-15)21(25)30-32/h4-13,32H,1-3H3,(H2,25,30)(H,28,29,31).

What are the key properties of N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide?

N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide has a molecular weight of 537.56 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-4-[4-methoxy-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboximidamide is sourced from PubChem (CID 135550517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).