lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide

C31H25Cl2LiN8O5 — CID 158865239

About lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide

lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide (PubChem CID 158865239) has the molecular formula C31H25Cl2LiN8O5 and a molecular weight of 667.44 g/mol. Its IUPAC name is lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide.

Molecular Properties

• Compound Name: lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide
• PubChem CID: 158865239
• Molecular Formula: C31H25Cl2LiN8O5
• Molecular Weight: 667.44 g/mol
• Exact Mass: 666.15
• IUPAC Name: lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide
• SMILES: COC(=O)c1ccc(C)c(Nc2ncnc3ccc(Cl)nc23)c1.Cc1ccc(C(=O)O)cc1Nc1ncnc2ccc(Cl)nc12.[Li+].[OH-]
• InChI: InChI=1S/C16H13ClN4O2.C15H11ClN4O2.Li.H2O/c1-9-3-4-10(16(22)23-2)7-12(9)20-15-14-11(18-8-19-15)5-6-13(17)21-14;1-8-2-3-9(15(21)22)6-11(8)19-14-13-10(17-7-18-14)4-5-12(16)20-13;;/h3-8H,1-2H3,(H,18,19,20);2-7H,1H3,(H,21,22)(H,17,18,19);;1H2/q;;+1;/p-1
• InChIKey: JBDMEUSHCSHWEG-UHFFFAOYSA-M
• XLogP: 3.77
• TPSA: 195.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.44
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide?

The IUPAC name of lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide (CID 158865239) is lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide.

What is the SMILES notation for lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide?

The canonical SMILES for lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide is COC(=O)c1ccc(C)c(Nc2ncnc3ccc(Cl)nc23)c1.Cc1ccc(C(=O)O)cc1Nc1ncnc2ccc(Cl)nc12.[Li+].[OH-].

What is the InChIKey of lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide?

The InChIKey is JBDMEUSHCSHWEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13ClN4O2.C15H11ClN4O2.Li.H2O/c1-9-3-4-10(16(22)23-2)7-12(9)20-15-14-11(18-8-19-15)5-6-13(17)21-14;1-8-2-3-9(15(21)22)6-11(8)19-14-13-10(17-7-18-14)4-5-12(16)20-13;;/h3-8H,1-2H3,(H,18,19,20);2-7H,1H3,(H,21,22)(H,17,18,19);;1H2/q;;+1;/p-1.

What are the key properties of lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide?

lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide has a molecular weight of 667.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid;methyl 3-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-4-methylbenzoate;hydroxide is sourced from PubChem (CID 158865239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).