methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate

C22H21ClN4O4 — CID 21300365

About methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate

methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate (PubChem CID 21300365) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate
• PubChem CID: 21300365
• Molecular Formula: C22H21ClN4O4
• Molecular Weight: 440.89 g/mol
• Exact Mass: 440.13
• IUPAC Name: methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(-c2cncc(N(C(=O)OC(C)(C)C)c3cccc(Cl)c3)n2)ccn1
• InChI: InChI=1S/C22H21ClN4O4/c1-22(2,3)31-21(29)27(16-7-5-6-15(23)11-16)19-13-24-12-18(26-19)14-8-9-25-17(10-14)20(28)30-4/h5-13H,1-4H3
• InChIKey: MZWUEVQSVJQUJO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 94.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.89
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate (CID 21300365) is methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2cncc(N(C(=O)OC(C)(C)C)c3cccc(Cl)c3)n2)ccn1.

What is the InChIKey of methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate?

The InChIKey is MZWUEVQSVJQUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-22(2,3)31-21(29)27(16-7-5-6-15(23)11-16)19-13-24-12-18(26-19)14-8-9-25-17(10-14)20(28)30-4/h5-13H,1-4H3.

What are the key properties of methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate?

methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate has a molecular weight of 440.89 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 21300365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).